3-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide

C21H25ClN2O6S2 — CID 121140727

IUPAC3-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)C2CCN(C(=O)CCNS(=O)(=O)c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C21H25ClN2O6S2/c1-30-17-5-7-18(8-6-17)31(26,27)19-10-13-24(14-11-19)21(25)9-12-23-32(28,29)20-4-2-3-16(22)15-20/h2-8,15,19,23H,9-14H2,1H3
InChIKeyLGHMZFPNOJSBQW-UHFFFAOYSA-N
MW501.03 g/mol
LogP2.48
Rot. Bonds8

About 3-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide

3-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide (PubChem CID 121140727) has the molecular formula C21H25ClN2O6S2 and a molecular weight of 501.03 g/mol. Its IUPAC name is 3-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide
PubChem CID121140727
Molecular FormulaC21H25ClN2O6S2
Molecular Weight501.03 g/mol
Exact Mass500.08
IUPAC Name3-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)C2CCN(C(=O)CCNS(=O)(=O)c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C21H25ClN2O6S2/c1-30-17-5-7-18(8-6-17)31(26,27)19-10-13-24(14-11-19)21(25)9-12-23-32(28,29)20-4-2-3-16(22)15-20/h2-8,15,19,23H,9-14H2,1H3
InChIKeyLGHMZFPNOJSBQW-UHFFFAOYSA-N
XLogP2.48
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.03
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[4-(benzenesulfonyl)piperidin-1-yl]-3-oxopropyl]-3-chloro-4-fluorobenzenesulfonamide
CID 90589237
(3-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]methanone
CID 90591909
N-[3-[4-(benzenesulfonyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzenesulfonamide
CID 90589242
4-methoxy-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 5083215
methyl 1-[2-[3-[(3-chlorophenyl)sulfonylamino]propanoyloxy]acetyl]piperidine-4-carboxylate
CID 42982150
3-(3-chlorophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90593415
4,4,4-trifluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one
CID 90591882
1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 90591701
1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-2-naphthalen-1-ylethanone
CID 90591931
3,4-dimethoxy-N-[3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 46669645
2,6-difluoro-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 90589644
1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 90589590

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide (CID 121140727) is 3-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide is COc1ccc(S(=O)(=O)C2CCN(C(=O)CCNS(=O)(=O)c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 3-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The InChIKey is LGHMZFPNOJSBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O6S2/c1-30-17-5-7-18(8-6-17)31(26,27)19-10-13-24(14-11-19)21(25)9-12-23-32(28,29)20-4-2-3-16(22)15-20/h2-8,15,19,23H,9-14H2,1H3.
What are the key properties of 3-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide?
3-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide has a molecular weight of 501.03 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 121140727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).