1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

C111H113ClFN11O22S6 — CID 162148815

IUPAC1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2cccc3ccccc23)CC1.Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2sc3ccc(Cl)cc3c2C)CC1
InChIInChI=1S/2C24H24N2O4S.C23H23ClN2O4S2.C20H21FN2O4S.C20H21N3O6S/c1-17-9-10-22-19(15-17)16-30-24(27)26(22)20-11-13-25(14-12-20)31(28,29)23-8-4-6-18-5-2-3-7-21(18)23;1-17-6-9-23-20(14-17)16-30-24(27)26(23)21-10-12-25(13-11-21)31(28,29)22-8-7-18-4-2-3-5-19(18)15-22;1-14-3-5-20-16(11-14)13-30-23(27)26(20)18-7-9-25(10-8-18)32(28,29)22-15(2)19-12-17(24)4-6-21(19)31-22;1-14-2-7-19-15(12-14)13-27-20(24)23(19)17-8-10-22(11-9-17)28(25,26)18-5-3-16(21)4-6-18;1-14-2-7-19-15(12-14)13-29-20(24)22(19)16-8-10-21(11-9-16)30(27,28)18-5-3-17(4-6-18)23(25)26/h2-10,15,20H,11-14,16H2,1H3;2-9,14-15,21H,10-13,16H2,1H3;3-6,11-12,18H,7-10,13H2,1-2H3;2-7,12,17H,8-11,13H2,1H3;2-7,12,16H,8-11,13H2,1H3
InChIKeyZKXNOMUGNCCQIO-UHFFFAOYSA-N
MW2200.03 g/mol
LogP21.05
Rot. Bonds16

About 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 162148815) has the molecular formula C111H113ClFN11O22S6 and a molecular weight of 2200.03 g/mol. Its IUPAC name is 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID162148815
Molecular FormulaC111H113ClFN11O22S6
Molecular Weight2200.03 g/mol
Exact Mass2197.61
IUPAC Name1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2cccc3ccccc23)CC1.Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2sc3ccc(Cl)cc3c2C)CC1
InChIInChI=1S/2C24H24N2O4S.C23H23ClN2O4S2.C20H21FN2O4S.C20H21N3O6S/c1-17-9-10-22-19(15-17)16-30-24(27)26(22)20-11-13-25(14-12-20)31(28,29)23-8-4-6-18-5-2-3-7-21(18)23;1-17-6-9-23-20(14-17)16-30-24(27)26(23)21-10-12-25(13-11-21)31(28,29)22-8-7-18-4-2-3-5-19(18)15-22;1-14-3-5-20-16(11-14)13-30-23(27)26(20)18-7-9-25(10-8-18)32(28,29)22-15(2)19-12-17(24)4-6-21(19)31-22;1-14-2-7-19-15(12-14)13-27-20(24)23(19)17-8-10-22(11-9-17)28(25,26)18-5-3-16(21)4-6-18;1-14-2-7-19-15(12-14)13-29-20(24)22(19)16-8-10-21(11-9-16)30(27,28)18-5-3-17(4-6-18)23(25)26/h2-10,15,20H,11-14,16H2,1H3;2-9,14-15,21H,10-13,16H2,1H3;3-6,11-12,18H,7-10,13H2,1-2H3;2-7,12,17H,8-11,13H2,1H3;2-7,12,16H,8-11,13H2,1H3
InChIKeyZKXNOMUGNCCQIO-UHFFFAOYSA-N
XLogP21.05
TPSA377.74 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002200.03
LogP ≤ 521.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one with MolForge

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Related Compounds

1-[1-(benzenesulfonyl)piperidin-4-yl]-6-bromo-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one;6-bromo-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-bromo-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-bromo-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 157076662
6-fluoro-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 68532811
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 68525766
6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792849
6,7-difluoro-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 68527661
1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 58792703
1-[1-(5-chloronaphthalen-1-yl)sulfonylpiperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one
CID 68531348
1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 159045235
6-amino-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 89125963
1-[1-[3-(1,1-difluoroethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 162580594
[3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylphenyl] hypochlorite
CID 142998730
6-chloro-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 11270528

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 162148815) is 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2cccc3ccccc23)CC1.Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2sc3ccc(Cl)cc3c2C)CC1.
What is the InChIKey of 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is ZKXNOMUGNCCQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H24N2O4S.C23H23ClN2O4S2.C20H21FN2O4S.C20H21N3O6S/c1-17-9-10-22-19(15-17)16-30-24(27)26(22)20-11-13-25(14-12-20)31(28,29)23-8-4-6-18-5-2-3-7-21(18)23;1-17-6-9-23-20(14-17)16-30-24(27)26(23)21-10-12-25(13-11-21)31(28,29)22-8-7-18-4-2-3-5-19(18)15-22;1-14-3-5-20-16(11-14)13-30-23(27)26(20)18-7-9-25(10-8-18)32(28,29)22-15(2)19-12-17(24)4-6-21(19)31-22;1-14-2-7-19-15(12-14)13-27-20(24)23(19)17-8-10-22(11-9-17)28(25,26)18-5-3-16(21)4-6-18;1-14-2-7-19-15(12-14)13-29-20(24)22(19)16-8-10-21(11-9-16)30(27,28)18-5-3-17(4-6-18)23(25)26/h2-10,15,20H,11-14,16H2,1H3;2-9,14-15,21H,10-13,16H2,1H3;3-6,11-12,18H,7-10,13H2,1-2H3;2-7,12,17H,8-11,13H2,1H3;2-7,12,16H,8-11,13H2,1H3.
What are the key properties of 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 2200.03 g/mol, XLogP of 21.05, 16 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one;6-methyl-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 162148815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).