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

C27H30N2O5S — CID 93153004

IUPAC(3R,4S)-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+/m1/s1
InChIKeyGQOPVCDYWPTERY-RPBOFIJWSA-N
MW494.61 g/mol
LogP3.77
Rot. Bonds8

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

(3R,4S)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide (PubChem CID 93153004) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is (3R,4S)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide
PubChem CID93153004
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name(3R,4S)-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+/m1/s1
InChIKeyGQOPVCDYWPTERY-RPBOFIJWSA-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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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide (CID 93153004) is (3R,4S)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-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 (3R,4S)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide?
The InChIKey is GQOPVCDYWPTERY-RPBOFIJWSA-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+/m1/s1.
What are the key properties of (3R,4S)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide?
(3R,4S)-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 (3R,4S)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 93153004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).