6-chloro-1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one

C59H57Cl7N6O15S3 — CID 158327604

IUPAC6-chloro-1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
SMILESCc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)CC1.Cc1cccc2c1N(C1CCN(S(=O)(=O)c3cc(Cl)c(O)c(Cl)c3)CC1)C(=O)OC2.O=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)CC1
InChIInChI=1S/2C20H20Cl2N2O5S.C19H17Cl3N2O5S/c1-12-2-3-18-13(8-12)11-29-20(26)24(18)14-4-6-23(7-5-14)30(27,28)15-9-16(21)19(25)17(22)10-15;1-12-3-2-4-13-11-29-20(26)24(18(12)13)14-5-7-23(8-6-14)30(27,28)15-9-16(21)19(25)17(22)10-15;20-12-1-2-17-11(7-12)10-29-19(26)24(17)13-3-5-23(6-4-13)30(27,28)14-8-15(21)18(25)16(22)9-14/h2-3,8-10,14,25H,4-7,11H2,1H3;2-4,9-10,14,25H,5-8,11H2,1H3;1-2,7-9,13,25H,3-6,10H2
InChIKeyGPPGZRCMGDJSLZ-UHFFFAOYSA-N
MW1434.50 g/mol
LogP13.30
Rot. Bonds9

About 6-chloro-1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one

6-chloro-1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one (PubChem CID 158327604) has the molecular formula C59H57Cl7N6O15S3 and a molecular weight of 1434.50 g/mol. Its IUPAC name is 6-chloro-1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-chloro-1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
PubChem CID158327604
Molecular FormulaC59H57Cl7N6O15S3
Molecular Weight1434.50 g/mol
Exact Mass1430.09
IUPAC Name6-chloro-1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
SMILESCc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)CC1.Cc1cccc2c1N(C1CCN(S(=O)(=O)c3cc(Cl)c(O)c(Cl)c3)CC1)C(=O)OC2.O=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)CC1
InChIInChI=1S/2C20H20Cl2N2O5S.C19H17Cl3N2O5S/c1-12-2-3-18-13(8-12)11-29-20(26)24(18)14-4-6-23(7-5-14)30(27,28)15-9-16(21)19(25)17(22)10-15;1-12-3-2-4-13-11-29-20(26)24(18(12)13)14-5-7-23(8-6-14)30(27,28)15-9-16(21)19(25)17(22)10-15;20-12-1-2-17-11(7-12)10-29-19(26)24(17)13-3-5-23(6-4-13)30(27,28)14-8-15(21)18(25)16(22)9-14/h2-3,8-10,14,25H,4-7,11H2,1H3;2-4,9-10,14,25H,5-8,11H2,1H3;1-2,7-9,13,25H,3-6,10H2
InChIKeyGPPGZRCMGDJSLZ-UHFFFAOYSA-N
XLogP13.30
TPSA261.45 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001434.50
LogP ≤ 513.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 6-chloro-1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one with MolForge

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Related Compounds

1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792706
1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792918
1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 142998713
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
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 68525766
1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 58792703
[3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylphenyl] hypochlorite
CID 142998730
8-methyl-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792704
CID 89244969
CID 89244969
1-[1-(5-chloro-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792763
6-chloro-1-[1-(4-iodophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 142998636
1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 58792726

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
The IUPAC name of 6-chloro-1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one (CID 158327604) is 6-chloro-1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-chloro-1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-chloro-1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one is Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)CC1.Cc1cccc2c1N(C1CCN(S(=O)(=O)c3cc(Cl)c(O)c(Cl)c3)CC1)C(=O)OC2.O=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)CC1.
What is the InChIKey of 6-chloro-1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
The InChIKey is GPPGZRCMGDJSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H20Cl2N2O5S.C19H17Cl3N2O5S/c1-12-2-3-18-13(8-12)11-29-20(26)24(18)14-4-6-23(7-5-14)30(27,28)15-9-16(21)19(25)17(22)10-15;1-12-3-2-4-13-11-29-20(26)24(18(12)13)14-5-7-23(8-6-14)30(27,28)15-9-16(21)19(25)17(22)10-15;20-12-1-2-17-11(7-12)10-29-19(26)24(17)13-3-5-23(6-4-13)30(27,28)14-8-15(21)18(25)16(22)9-14/h2-3,8-10,14,25H,4-7,11H2,1H3;2-4,9-10,14,25H,5-8,11H2,1H3;1-2,7-9,13,25H,3-6,10H2.
What are the key properties of 6-chloro-1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
6-chloro-1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one has a molecular weight of 1434.50 g/mol, XLogP of 13.30, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 158327604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).