(3S)-1-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide

C20H27N3O4S — CID 51717969

IUPAC(3S)-1-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NC1CC1)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1
InChIInChI=1S/C20H27N3O4S/c24-19-13-15(20(25)21-16-5-6-16)14-23(19)17-7-9-18(10-8-17)28(26,27)22-11-3-1-2-4-12-22/h7-10,15-16H,1-6,11-14H2,(H,21,25)/t15-/m0/s1
InChIKeyMUUHYJZXVISMRH-HNNXBMFYSA-N
MW405.52 g/mol
LogP1.88
Rot. Bonds5

About (3S)-1-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide

(3S)-1-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 51717969) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is (3S)-1-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide
PubChem CID51717969
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name(3S)-1-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NC1CC1)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1
InChIInChI=1S/C20H27N3O4S/c24-19-13-15(20(25)21-16-5-6-16)14-23(19)17-7-9-18(10-8-17)28(26,27)22-11-3-1-2-4-12-22/h7-10,15-16H,1-6,11-14H2,(H,21,25)/t15-/m0/s1
InChIKeyMUUHYJZXVISMRH-HNNXBMFYSA-N
XLogP1.88
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(azepan-1-ylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 42652125
(3S)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid
CID 28732907
N-cyclopropyl-1-[4-(dimethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 45491488
(3R)-N-(4-hydroxyphenyl)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 51720680
N-cycloheptyl-5-oxo-1-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113189874
N-cyclododecyl-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108791094
N-benzyl-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 45491975
methyl 2-[[5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carbonyl]amino]acetate
CID 45492118
(3R)-N-cyclohexyl-1-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 41062070
(3R)-1-(4-methoxyphenyl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 40963809
(3R)-N-cyclopropyl-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 8623353
1-(4-bromophenyl)-N-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 113188040

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide (CID 51717969) is (3S)-1-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide is O=C(NC1CC1)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1.
What is the InChIKey of (3S)-1-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is MUUHYJZXVISMRH-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c24-19-13-15(20(25)21-16-5-6-16)14-23(19)17-7-9-18(10-8-17)28(26,27)22-11-3-1-2-4-12-22/h7-10,15-16H,1-6,11-14H2,(H,21,25)/t15-/m0/s1.
What are the key properties of (3S)-1-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide?
(3S)-1-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 405.52 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 51717969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).