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

C24H29N3O4S — CID 42996257

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C24H29N3O4S/c28-23-16-20(18-26(23)17-19-8-4-3-5-9-19)24(29)25-21-10-12-22(13-11-21)32(30,31)27-14-6-1-2-7-15-27/h3-5,8-13,20H,1-2,6-7,14-18H2,(H,25,29)
InChIKeySEVVTNDDSNAJCX-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.24
Rot. Bonds6

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

N-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 42996257) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide
PubChem CID42996257
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C24H29N3O4S/c28-23-16-20(18-26(23)17-19-8-4-3-5-9-19)24(29)25-21-10-12-22(13-11-21)32(30,31)27-14-6-1-2-7-15-27/h3-5,8-13,20H,1-2,6-7,14-18H2,(H,25,29)
InChIKeySEVVTNDDSNAJCX-UHFFFAOYSA-N
XLogP3.24
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-5-oxo-1-(2-phenylethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 2471735
(3S)-1-(3-methylbutyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 51718003
1-benzyl-N-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 4811389
1-tert-butyl-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 6497362
(3R)-1-benzyl-N-(4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2506973
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 100659269
methyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8018551
methyl 4-[[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8018544
(4R)-4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-benzylpyrrolidin-2-one
CID 27509800
5-oxo-1-phenyl-N-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]phenyl]pyrrolidine-3-carboxamide
CID 17153935
(3R)-1-benzyl-N-(4-bromo-3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 124529257
(3R)-1-benzyl-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40606403

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide (CID 42996257) is N-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CC(=O)N(Cc2ccccc2)C1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is SEVVTNDDSNAJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c28-23-16-20(18-26(23)17-19-8-4-3-5-9-19)24(29)25-21-10-12-22(13-11-21)32(30,31)27-14-6-1-2-7-15-27/h3-5,8-13,20H,1-2,6-7,14-18H2,(H,25,29).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 455.58 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 42996257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).