(3S)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide

C24H31ClN2O7S — CID 125049667

IUPAC(3S)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)C1
InChIInChI=1S/C24H31ClN2O7S/c1-26(14-16-11-20(32-3)23(34-5)21(12-16)33-4)24(28)17-7-6-10-27(15-17)35(29,30)22-13-18(25)8-9-19(22)31-2/h8-9,11-13,17H,6-7,10,14-15H2,1-5H3/t17-/m0/s1
InChIKeyQCOYPCMKANSUBQ-KRWDZBQOSA-N
MW527.04 g/mol
LogP3.43
Rot. Bonds9

About (3S)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide

(3S)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide (PubChem CID 125049667) has the molecular formula C24H31ClN2O7S and a molecular weight of 527.04 g/mol. Its IUPAC name is (3S)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
PubChem CID125049667
Molecular FormulaC24H31ClN2O7S
Molecular Weight527.04 g/mol
Exact Mass526.15
IUPAC Name(3S)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)C1
InChIInChI=1S/C24H31ClN2O7S/c1-26(14-16-11-20(32-3)23(34-5)21(12-16)33-4)24(28)17-7-6-10-27(15-17)35(29,30)22-13-18(25)8-9-19(22)31-2/h8-9,11-13,17H,6-7,10,14-15H2,1-5H3/t17-/m0/s1
InChIKeyQCOYPCMKANSUBQ-KRWDZBQOSA-N
XLogP3.43
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.04
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-fluorophenyl)sulfonyl-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 133159504
(3R)-N-benzyl-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 41302820
(3S)-1-(4-ethoxyphenyl)sulfonyl-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 125047733
1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 133159737
(3S)-N-benzyl-1-(2,5-dichlorophenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 126397995
[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 6458860
1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 43872945
(3S)-N-[(2-fluorophenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 125047791
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 28954361
N-benzyl-1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 6490719
1-(5-chloro-2-methoxyphenyl)sulfonyl-N-phenylpiperidine-3-carboxamide
CID 2986070
(3R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(2R)-1-methoxypropan-2-yl]piperidine-3-carboxamide
CID 7457807

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide (CID 125049667) is (3S)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide is COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)C1.
What is the InChIKey of (3S)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is QCOYPCMKANSUBQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H31ClN2O7S/c1-26(14-16-11-20(32-3)23(34-5)21(12-16)33-4)24(28)17-7-6-10-27(15-17)35(29,30)22-13-18(25)8-9-19(22)31-2/h8-9,11-13,17H,6-7,10,14-15H2,1-5H3/t17-/m0/s1.
What are the key properties of (3S)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 527.04 g/mol, XLogP of 3.43, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 125049667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).