(3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide

C27H30N2O5S — CID 98627042

IUPAC(3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N(C)Cc3ccccc3)[C@H](c3ccccc3OC)C2)cc1
InChIInChI=1S/C27H30N2O5S/c1-28(17-20-9-5-4-6-10-20)27(30)25-19-29(18-24(25)23-11-7-8-12-26(23)34-3)35(31,32)22-15-13-21(33-2)14-16-22/h4-16,24-25H,17-19H2,1-3H3/t24-,25+/m0/s1
InChIKeyGQOPVCDYWPTERY-LOSJGSFVSA-N
MW494.61 g/mol
LogP3.77
Rot. Bonds8

About (3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide

(3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide (PubChem CID 98627042) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is (3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide
PubChem CID98627042
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name(3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N(C)Cc3ccccc3)[C@H](c3ccccc3OC)C2)cc1
InChIInChI=1S/C27H30N2O5S/c1-28(17-20-9-5-4-6-10-20)27(30)25-19-29(18-24(25)23-11-7-8-12-26(23)34-3)35(31,32)22-15-13-21(33-2)14-16-22/h4-16,24-25H,17-19H2,1-3H3/t24-,25+/m0/s1
InChIKeyGQOPVCDYWPTERY-LOSJGSFVSA-N
XLogP3.77
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide
CID 93153004
1-acetyl-N-benzyl-4-(2-methoxyphenyl)-N-methylpyrrolidine-3-carboxamide
CID 42829675
(3S,4S)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 93153926
1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 26250294
1-(benzenesulfonyl)-N-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681897
(3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93153939
(3R,4R)-N-benzyl-1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-methylpyrrolidine-3-carboxamide
CID 93153953
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 26594403
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 28954361
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 100800248
4-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 42682063
N-benzyl-1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 6490719

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide (CID 98627042) is (3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide is COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N(C)Cc3ccccc3)[C@H](c3ccccc3OC)C2)cc1.
What is the InChIKey of (3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide?
The InChIKey is GQOPVCDYWPTERY-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-28(17-20-9-5-4-6-10-20)27(30)25-19-29(18-24(25)23-11-7-8-12-26(23)34-3)35(31,32)22-15-13-21(33-2)14-16-22/h4-16,24-25H,17-19H2,1-3H3/t24-,25+/m0/s1.
What are the key properties of (3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide?
(3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide has a molecular weight of 494.61 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 98627042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).