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

C21H25ClN2O5S2 — CID 92821014

IUPAC(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H25ClN2O5S2/c1-15(16-5-9-19(10-6-16)30(2,26)27)23-21(25)17-4-3-13-24(14-17)31(28,29)20-11-7-18(22)8-12-20/h5-12,15,17H,3-4,13-14H2,1-2H3,(H,23,25)/t15-,17-/m0/s1
InChIKeyGJHKESWBUNIKBN-RDJZCZTQSA-N
MW485.03 g/mol
LogP3.02
Rot. Bonds6

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

(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 92821014) has the molecular formula C21H25ClN2O5S2 and a molecular weight of 485.03 g/mol. Its IUPAC name is (3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperidine-3-carboxamide
PubChem CID92821014
Molecular FormulaC21H25ClN2O5S2
Molecular Weight485.03 g/mol
Exact Mass484.09
IUPAC Name(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H25ClN2O5S2/c1-15(16-5-9-19(10-6-16)30(2,26)27)23-21(25)17-4-3-13-24(14-17)31(28,29)20-11-7-18(22)8-12-20/h5-12,15,17H,3-4,13-14H2,1-2H3,(H,23,25)/t15-,17-/m0/s1
InChIKeyGJHKESWBUNIKBN-RDJZCZTQSA-N
XLogP3.02
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.03
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)sulfonyl-N-[1-(4-methylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133165865
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(4-ethylphenyl)ethyl]piperidine-3-carboxamide
CID 100678013
(3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073136
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
(3R)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 99130969
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 39878026
N-[1-(4-chlorophenyl)ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 55336180
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 55510779
(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 30330612
1-(4-chlorophenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 47140984
1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 28572355

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperidine-3-carboxamide (CID 92821014) is (3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperidine-3-carboxamide is C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is GJHKESWBUNIKBN-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H25ClN2O5S2/c1-15(16-5-9-19(10-6-16)30(2,26)27)23-21(25)17-4-3-13-24(14-17)31(28,29)20-11-7-18(22)8-12-20/h5-12,15,17H,3-4,13-14H2,1-2H3,(H,23,25)/t15-,17-/m0/s1.
What are the key properties of (3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperidine-3-carboxamide?
(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 485.03 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 92821014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).