(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide

C25H33N3O6S2 — CID 94861855

IUPAC(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C25H33N3O6S2/c1-19-7-12-23(34-2)24(16-19)36(32,33)28-15-5-6-21(18-28)25(29)26-17-20-8-10-22(11-9-20)35(30,31)27-13-3-4-14-27/h7-12,16,21H,3-6,13-15,17-18H2,1-2H3,(H,26,29)/t21-/m0/s1
InChIKeyZAYXMVVXQLTNDA-NRFANRHFSA-N
MW535.69 g/mol
LogP2.51
Rot. Bonds8

About (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide

(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 94861855) has the molecular formula C25H33N3O6S2 and a molecular weight of 535.69 g/mol. Its IUPAC name is (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
PubChem CID94861855
Molecular FormulaC25H33N3O6S2
Molecular Weight535.69 g/mol
Exact Mass535.18
IUPAC Name(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C25H33N3O6S2/c1-19-7-12-23(34-2)24(16-19)36(32,33)28-15-5-6-21(18-28)25(29)26-17-20-8-10-22(11-9-20)35(30,31)27-13-3-4-14-27/h7-12,16,21H,3-6,13-15,17-18H2,1-2H3,(H,26,29)/t21-/m0/s1
InChIKeyZAYXMVVXQLTNDA-NRFANRHFSA-N
XLogP2.51
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.69
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
CID 28562138
(3S)-1-(2,5-dimethoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861869
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 28550070
N-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 43872870
(3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861831
1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 43874981
(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 126392756
(3R)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 126392758
(3S)-N-(2-hydroxyethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 40975755
1-(2,5-dimethoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 43874841
(3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861835
1-(2,5-dimethoxyphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133155330

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide (CID 94861855) is (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide is COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)C1.
What is the InChIKey of (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is ZAYXMVVXQLTNDA-NRFANRHFSA-N. The full InChI is InChI=1S/C25H33N3O6S2/c1-19-7-12-23(34-2)24(16-19)36(32,33)28-15-5-6-21(18-28)25(29)26-17-20-8-10-22(11-9-20)35(30,31)27-13-3-4-14-27/h7-12,16,21H,3-6,13-15,17-18H2,1-2H3,(H,26,29)/t21-/m0/s1.
What are the key properties of (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 535.69 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 94861855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).