(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide

C23H30N2O6S — CID 28954361

IUPAC(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3ccc(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C23H30N2O6S/c1-24(15-17-7-12-21(30-3)22(14-17)31-4)23(26)18-6-5-13-25(16-18)32(27,28)20-10-8-19(29-2)9-11-20/h7-12,14,18H,5-6,13,15-16H2,1-4H3/t18-/m0/s1
InChIKeyPTZXSAOMPUFFNU-SFHVURJKSA-N
MW462.57 g/mol
LogP2.77
Rot. Bonds8

About (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide

(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide (PubChem CID 28954361) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
PubChem CID28954361
Molecular FormulaC23H30N2O6S
Molecular Weight462.57 g/mol
Exact Mass462.18
IUPAC Name(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3ccc(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C23H30N2O6S/c1-24(15-17-7-12-21(30-3)22(14-17)31-4)23(26)18-6-5-13-25(16-18)32(27,28)20-10-8-19(29-2)9-11-20/h7-12,14,18H,5-6,13,15-16H2,1-4H3/t18-/m0/s1
InChIKeyPTZXSAOMPUFFNU-SFHVURJKSA-N
XLogP2.77
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 46636602
(3R)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 100800732
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 26594403
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 100800248
1-(4-bromophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 24641369
(3S)-1-(4-ethoxyphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 125050637
N-benzyl-1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 6490719
(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
1-(4-fluorophenyl)sulfonyl-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 133159504
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 27780979
(3R)-N-methyl-N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 100665394

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide (CID 28954361) is (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3ccc(OC)c(OC)c3)C2)cc1.
What is the InChIKey of (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide?
The InChIKey is PTZXSAOMPUFFNU-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30N2O6S/c1-24(15-17-7-12-21(30-3)22(14-17)31-4)23(26)18-6-5-13-25(16-18)32(27,28)20-10-8-19(29-2)9-11-20/h7-12,14,18H,5-6,13,15-16H2,1-4H3/t18-/m0/s1.
What are the key properties of (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide?
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide has a molecular weight of 462.57 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 28954361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).