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

C106H99Br5ClN11O22S6 — CID 157076662

IUPAC1-[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
SMILESCc1c(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(Br)ccc43)CC2)sc2ccc(Cl)cc12.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2cccc3ccccc23)CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/2C23H21BrN2O4S.C22H20BrClN2O4S2.C19H18BrN3O6S.C19H19BrN2O4S/c24-18-8-9-21-17(14-18)15-30-23(27)26(21)19-10-12-25(13-11-19)31(28,29)22-7-3-5-16-4-1-2-6-20(16)22;24-19-6-8-22-18(13-19)15-30-23(27)26(22)20-9-11-25(12-10-20)31(28,29)21-7-5-16-3-1-2-4-17(16)14-21;1-13-18-11-16(24)3-5-20(18)31-21(13)32(28,29)25-8-6-17(7-9-25)26-19-4-2-15(23)10-14(19)12-30-22(26)27;20-14-4-5-18-13(10-14)12-29-19(24)22(18)15-6-8-21(9-7-15)30(27,28)17-3-1-2-16(11-17)23(25)26;20-15-6-7-18-14(12-15)13-26-19(23)22(18)16-8-10-21(11-9-16)27(24,25)17-4-2-1-3-5-17/h1-9,14,19H,10-13,15H2;1-8,13-14,20H,9-12,15H2;2-5,10-11,17H,6-9,12H2,1H3;1-5,10-11,15H,6-9,12H2;1-7,12,16H,8-11,13H2
InChIKeyADAXKVJYBCSONC-UHFFFAOYSA-N
MW2506.39 g/mol
LogP23.19
Rot. Bonds16

About 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

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 (PubChem CID 157076662) has the molecular formula C106H99Br5ClN11O22S6 and a molecular weight of 2506.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID157076662
Molecular FormulaC106H99Br5ClN11O22S6
Molecular Weight2506.39 g/mol
Exact Mass2499.09
IUPAC Name1-[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
SMILESCc1c(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(Br)ccc43)CC2)sc2ccc(Cl)cc12.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2cccc3ccccc23)CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/2C23H21BrN2O4S.C22H20BrClN2O4S2.C19H18BrN3O6S.C19H19BrN2O4S/c24-18-8-9-21-17(14-18)15-30-23(27)26(21)19-10-12-25(13-11-19)31(28,29)22-7-3-5-16-4-1-2-6-20(16)22;24-19-6-8-22-18(13-19)15-30-23(27)26(22)20-9-11-25(12-10-20)31(28,29)21-7-5-16-3-1-2-4-17(16)14-21;1-13-18-11-16(24)3-5-20(18)31-21(13)32(28,29)25-8-6-17(7-9-25)26-19-4-2-15(23)10-14(19)12-30-22(26)27;20-14-4-5-18-13(10-14)12-29-19(24)22(18)15-6-8-21(9-7-15)30(27,28)17-3-1-2-16(11-17)23(25)26;20-15-6-7-18-14(12-15)13-26-19(23)22(18)16-8-10-21(11-9-16)27(24,25)17-4-2-1-3-5-17/h1-9,14,19H,10-13,15H2;1-8,13-14,20H,9-12,15H2;2-5,10-11,17H,6-9,12H2,1H3;1-5,10-11,15H,6-9,12H2;1-7,12,16H,8-11,13H2
InChIKeyADAXKVJYBCSONC-UHFFFAOYSA-N
XLogP23.19
TPSA377.74 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002506.39
LogP ≤ 523.19
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-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(Br)ccc43)CC2)sc2ccc(Cl)cc12.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2cccc3ccccc23)CC1.O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 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?
The InChIKey is ADAXKVJYBCSONC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H21BrN2O4S.C22H20BrClN2O4S2.C19H18BrN3O6S.C19H19BrN2O4S/c24-18-8-9-21-17(14-18)15-30-23(27)26(21)19-10-12-25(13-11-19)31(28,29)22-7-3-5-16-4-1-2-6-20(16)22;24-19-6-8-22-18(13-19)15-30-23(27)26(22)20-9-11-25(12-10-20)31(28,29)21-7-5-16-3-1-2-4-17(16)14-21;1-13-18-11-16(24)3-5-20(18)31-21(13)32(28,29)25-8-6-17(7-9-25)26-19-4-2-15(23)10-14(19)12-30-22(26)27;20-14-4-5-18-13(10-14)12-29-19(24)22(18)15-6-8-21(9-7-15)30(27,28)17-3-1-2-16(11-17)23(25)26;20-15-6-7-18-14(12-15)13-26-19(23)22(18)16-8-10-21(11-9-16)27(24,25)17-4-2-1-3-5-17/h1-9,14,19H,10-13,15H2;1-8,13-14,20H,9-12,15H2;2-5,10-11,17H,6-9,12H2,1H3;1-5,10-11,15H,6-9,12H2;1-7,12,16H,8-11,13H2.
What are the key properties of 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?
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 has a molecular weight of 2506.39 g/mol, XLogP of 23.19, 16 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157076662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).