N-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzenesulfonamide

C21H25ClN2O4S — CID 50823518

IUPACN-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(CC(=O)N2CCC(NS(=O)(=O)c3ccc(C)cc3)CC2)cc1Cl
InChIInChI=1S/C21H25ClN2O4S/c1-15-3-6-18(7-4-15)29(26,27)23-17-9-11-24(12-10-17)21(25)14-16-5-8-20(28-2)19(22)13-16/h3-8,13,17,23H,9-12,14H2,1-2H3
InChIKeyAXSRLVIJGHRQHT-UHFFFAOYSA-N
MW436.96 g/mol
LogP3.17
Rot. Bonds6

About N-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzenesulfonamide

N-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzenesulfonamide (PubChem CID 50823518) has the molecular formula C21H25ClN2O4S and a molecular weight of 436.96 g/mol. Its IUPAC name is N-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzenesulfonamide
PubChem CID50823518
Molecular FormulaC21H25ClN2O4S
Molecular Weight436.96 g/mol
Exact Mass436.12
IUPAC NameN-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(CC(=O)N2CCC(NS(=O)(=O)c3ccc(C)cc3)CC2)cc1Cl
InChIInChI=1S/C21H25ClN2O4S/c1-15-3-6-18(7-4-15)29(26,27)23-17-9-11-24(12-10-17)21(25)14-16-5-8-20(28-2)19(22)13-16/h3-8,13,17,23H,9-12,14H2,1-2H3
InChIKeyAXSRLVIJGHRQHT-UHFFFAOYSA-N
XLogP3.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.96
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-4-methylbenzenesulfonamide
CID 108566573
N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]ethanesulfonamide
CID 108567341
1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
CID 110767076
4-chloro-N-[1-[2-(2,4-dimethylphenoxy)acetyl]piperidin-4-yl]benzenesulfonamide
CID 108564277
2-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110767033
6-[4-[(4-methylphenyl)sulfonylamino]piperidin-1-yl]-6-oxohexanoic acid
CID 139613522
4-chloro-N-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-4-yl]benzenesulfonamide
CID 108565571
4-methyl-N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]benzenesulfonamide
CID 108565225
N-[1-[2-(2,4-dimethylphenoxy)acetyl]piperidin-4-yl]-3,4-dimethylbenzenesulfonamide
CID 108564246
4-methoxy-N-(1-propanoylpiperidin-4-yl)benzenesulfonamide
CID 110819170
2-(3,4-dichlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119562541
4-[(4-chlorophenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)piperidine-1-carboxamide
CID 46380356

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzenesulfonamide (CID 50823518) is N-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzenesulfonamide is COc1ccc(CC(=O)N2CCC(NS(=O)(=O)c3ccc(C)cc3)CC2)cc1Cl.
What is the InChIKey of N-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzenesulfonamide?
The InChIKey is AXSRLVIJGHRQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4S/c1-15-3-6-18(7-4-15)29(26,27)23-17-9-11-24(12-10-17)21(25)14-16-5-8-20(28-2)19(22)13-16/h3-8,13,17,23H,9-12,14H2,1-2H3.
What are the key properties of N-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzenesulfonamide?
N-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzenesulfonamide has a molecular weight of 436.96 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 50823518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).