1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide

C22H27ClN2O4S2 — CID 43873075

IUPAC1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC(C)c3ccc(SC)cc3)CC2)cc1Cl
InChIInChI=1S/C22H27ClN2O4S2/c1-15(16-4-6-18(30-3)7-5-16)24-22(26)17-10-12-25(13-11-17)31(27,28)19-8-9-21(29-2)20(23)14-19/h4-9,14-15,17H,10-13H2,1-3H3,(H,24,26)
InChIKeyXMRODURESLFLIY-UHFFFAOYSA-N
MW483.06 g/mol
LogP4.35
Rot. Bonds7

About 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide

1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide (PubChem CID 43873075) has the molecular formula C22H27ClN2O4S2 and a molecular weight of 483.06 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide
PubChem CID43873075
Molecular FormulaC22H27ClN2O4S2
Molecular Weight483.06 g/mol
Exact Mass482.11
IUPAC Name1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC(C)c3ccc(SC)cc3)CC2)cc1Cl
InChIInChI=1S/C22H27ClN2O4S2/c1-15(16-4-6-18(30-3)7-5-16)24-22(26)17-10-12-25(13-11-17)31(27,28)19-8-9-21(29-2)20(23)14-19/h4-9,14-15,17H,10-13H2,1-3H3,(H,24,26)
InChIKeyXMRODURESLFLIY-UHFFFAOYSA-N
XLogP4.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.06
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 99131688
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]piperidine-4-carboxamide
CID 43906676
1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28551671
1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28551663
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(1S)-1-(4-chlorophenyl)ethyl]piperidine-3-carboxamide
CID 125048233
N-[(1R)-1-(4-bromophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 28550998
1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[(1S)-1-(4-chlorophenyl)ethyl]piperidine-4-carboxamide
CID 28551652
1-(2,6-dichlorophenyl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide
CID 46461137
1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28551314
N-[(1R)-1-(4-bromophenyl)ethyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 28551308
N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 100592644
N-[1-(4-chlorophenyl)ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 55336180

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide (CID 43873075) is 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide is COc1ccc(S(=O)(=O)N2CCC(C(=O)NC(C)c3ccc(SC)cc3)CC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is XMRODURESLFLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4S2/c1-15(16-4-6-18(30-3)7-5-16)24-22(26)17-10-12-25(13-11-17)31(27,28)19-8-9-21(29-2)20(23)14-19/h4-9,14-15,17H,10-13H2,1-3H3,(H,24,26).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide?
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 483.06 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[1-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 43873075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).