4-acetyl-N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide

C17H25N3O4S — CID 119412223

IUPAC4-acetyl-N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N2CC[C@@H](N)C2)cc1
InChIInChI=1S/C17H25N3O4S/c1-13(21)14-5-7-16(8-6-14)25(23,24)19(2)10-3-4-17(22)20-11-9-15(18)12-20/h5-8,15H,3-4,9-12,18H2,1-2H3/t15-/m1/s1
InChIKeyHTVOGBNDNMXDPA-OAHLLOKOSA-N
MW367.47 g/mol
LogP0.85
Rot. Bonds7

About 4-acetyl-N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide

4-acetyl-N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide (PubChem CID 119412223) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is 4-acetyl-N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide
PubChem CID119412223
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Name4-acetyl-N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N2CC[C@@H](N)C2)cc1
InChIInChI=1S/C17H25N3O4S/c1-13(21)14-5-7-16(8-6-14)25(23,24)19(2)10-3-4-17(22)20-11-9-15(18)12-20/h5-8,15H,3-4,9-12,18H2,1-2H3/t15-/m1/s1
InChIKeyHTVOGBNDNMXDPA-OAHLLOKOSA-N
XLogP0.85
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-acetyl-N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide 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

N-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide
CID 119373543
N-[4-(4-amino-3,3-dimethylpiperidin-1-yl)-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide
CID 120820249
(3R)-1-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoyl]piperidine-3-carboxamide
CID 9406370
4-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 22108282
4-[(4-acetylphenyl)sulfonyl-methylamino]-N-(2-amino-2-methylpropyl)butanamide
CID 119629209
4-[(3S)-3-aminopyrrolidine-1-carbonyl]-N-(furan-3-ylmethyl)-N-methylbenzenesulfonamide
CID 97140629
4-acetyl-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
CID 103731031
N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide
CID 119378427
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide
CID 119411111
2-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]acetic acid
CID 119349970
N-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide
CID 49071480
1-[(3R)-3-aminopyrrolidin-1-yl]pentan-1-one
CID 81469401

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-acetyl-N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide (CID 119412223) is 4-acetyl-N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-acetyl-N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N2CC[C@@H](N)C2)cc1.
What is the InChIKey of 4-acetyl-N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide?
The InChIKey is HTVOGBNDNMXDPA-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-13(21)14-5-7-16(8-6-14)25(23,24)19(2)10-3-4-17(22)20-11-9-15(18)12-20/h5-8,15H,3-4,9-12,18H2,1-2H3/t15-/m1/s1.
What are the key properties of 4-acetyl-N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide?
4-acetyl-N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide has a molecular weight of 367.47 g/mol, XLogP of 0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 119412223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).