1-(benzenesulfonyl)-N-[4-(4-nitrophenoxy)butan-2-yl]pyrrolidine-2-carboxamide

C21H25N3O6S — CID 21364442

IUPAC1-(benzenesulfonyl)-N-[4-(4-nitrophenoxy)butan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(CCOc1ccc([N+](=O)[O-])cc1)NC(=O)C1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H25N3O6S/c1-16(13-15-30-18-11-9-17(10-12-18)24(26)27)22-21(25)20-8-5-14-23(20)31(28,29)19-6-3-2-4-7-19/h2-4,6-7,9-12,16,20H,5,8,13-15H2,1H3,(H,22,25)
InChIKeyKXYIHWNHBHMPLH-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.72
Rot. Bonds9

About 1-(benzenesulfonyl)-N-[4-(4-nitrophenoxy)butan-2-yl]pyrrolidine-2-carboxamide

1-(benzenesulfonyl)-N-[4-(4-nitrophenoxy)butan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 21364442) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[4-(4-nitrophenoxy)butan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[4-(4-nitrophenoxy)butan-2-yl]pyrrolidine-2-carboxamide
PubChem CID21364442
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name1-(benzenesulfonyl)-N-[4-(4-nitrophenoxy)butan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(CCOc1ccc([N+](=O)[O-])cc1)NC(=O)C1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H25N3O6S/c1-16(13-15-30-18-11-9-17(10-12-18)24(26)27)22-21(25)20-8-5-14-23(20)31(28,29)19-6-3-2-4-7-19/h2-4,6-7,9-12,16,20H,5,8,13-15H2,1H3,(H,22,25)
InChIKeyKXYIHWNHBHMPLH-UHFFFAOYSA-N
XLogP2.72
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(benzenesulfonyl)-N-[4-(4-nitrophenoxy)butan-2-yl]pyrrolidine-2-carboxamide 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

(2S)-N-[(2R)-4-(4-aminophenoxy)butan-2-yl]-1-(benzenesulfonyl)pyrrolidine-2-carboxamide
CID 59100240
benzyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-(4-nitrophenoxy)butanoate
CID 23566991
(2R)-N-[(2S)-butan-2-yl]-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxamide
CID 51933897
(2S)-1-(benzenesulfonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 165121500
1-(benzenesulfonyl)-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]piperidine-2-carboxamide
CID 60573630
N-(3-aminobutyl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 119497101
(2S)-1-(benzenesulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-2-carboxamide
CID 30837322
N-cyclopropyl-1-[4-(2-methoxyethoxy)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46596105
1-(4-nitrophenyl)sulfonyl-N-propylpiperidine-2-carboxamide
CID 42949047
1-(4-fluorophenyl)sulfonyl-N-(2-phenoxyethyl)pyrrolidine-2-carboxamide
CID 18150496
(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12968250
(2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 120615275

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[4-(4-nitrophenoxy)butan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-[4-(4-nitrophenoxy)butan-2-yl]pyrrolidine-2-carboxamide (CID 21364442) is 1-(benzenesulfonyl)-N-[4-(4-nitrophenoxy)butan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[4-(4-nitrophenoxy)butan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-[4-(4-nitrophenoxy)butan-2-yl]pyrrolidine-2-carboxamide is CC(CCOc1ccc([N+](=O)[O-])cc1)NC(=O)C1CCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-N-[4-(4-nitrophenoxy)butan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is KXYIHWNHBHMPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-16(13-15-30-18-11-9-17(10-12-18)24(26)27)22-21(25)20-8-5-14-23(20)31(28,29)19-6-3-2-4-7-19/h2-4,6-7,9-12,16,20H,5,8,13-15H2,1H3,(H,22,25).
What are the key properties of 1-(benzenesulfonyl)-N-[4-(4-nitrophenoxy)butan-2-yl]pyrrolidine-2-carboxamide?
1-(benzenesulfonyl)-N-[4-(4-nitrophenoxy)butan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[4-(4-nitrophenoxy)butan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 21364442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).