(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide

C21H25ClN2O4S — CID 30330612

IUPAC(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide
SMILESCOc1ccccc1[C@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H25ClN2O4S/c1-15(19-7-3-4-8-20(19)28-2)23-21(25)16-6-5-13-24(14-16)29(26,27)18-11-9-17(22)10-12-18/h3-4,7-12,15-16H,5-6,13-14H2,1-2H3,(H,23,25)/t15-,16-/m0/s1
InChIKeyIZJDGCYRAWCPLA-HOTGVXAUSA-N
MW436.96 g/mol
LogP3.63
Rot. Bonds6

About (3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide

(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 30330612) has the molecular formula C21H25ClN2O4S and a molecular weight of 436.96 g/mol. Its IUPAC name is (3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide
PubChem CID30330612
Molecular FormulaC21H25ClN2O4S
Molecular Weight436.96 g/mol
Exact Mass436.12
IUPAC Name(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide
SMILESCOc1ccccc1[C@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H25ClN2O4S/c1-15(19-7-3-4-8-20(19)28-2)23-21(25)16-6-5-13-24(14-16)29(26,27)18-11-9-17(22)10-12-18/h3-4,7-12,15-16H,5-6,13-14H2,1-2H3,(H,23,25)/t15-,16-/m0/s1
InChIKeyIZJDGCYRAWCPLA-HOTGVXAUSA-N
XLogP3.63
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 ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-chlorophenyl)methylsulfonyl]-N-[1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 133161828
(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-3-carboxamide
CID 125082555
1-(4-chlorophenyl)sulfonyl-N-[1-(2-methoxyphenoxy)propan-2-yl]piperidine-3-carboxamide
CID 133189587
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 100591301
1-(benzenesulfonyl)-N-[1-(2-chlorophenyl)ethyl]piperidine-3-carboxamide
CID 46437870
1-(benzenesulfonyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 55650398
N-[1-(4-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 133163361
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(1S)-1-(4-chlorophenyl)ethyl]piperidine-3-carboxamide
CID 125048233
(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 92821014
N-[1-(2-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168121
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]piperidine-3-carboxamide
CID 100675979
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30404565

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide (CID 30330612) is (3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide is COc1ccccc1[C@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of (3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is IZJDGCYRAWCPLA-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H25ClN2O4S/c1-15(19-7-3-4-8-20(19)28-2)23-21(25)16-6-5-13-24(14-16)29(26,27)18-11-9-17(22)10-12-18/h3-4,7-12,15-16H,5-6,13-14H2,1-2H3,(H,23,25)/t15-,16-/m0/s1.
What are the key properties of (3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide?
(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 436.96 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 30330612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).