4-nitro-N-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]benzenesulfonamide

C14H19N3O5S — CID 95321177

IUPAC4-nitro-N-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]benzenesulfonamide
SMILESC[C@@H](CCN1CCCC1=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19N3O5S/c1-11(8-10-16-9-2-3-14(16)18)15-23(21,22)13-6-4-12(5-7-13)17(19)20/h4-7,11,15H,2-3,8-10H2,1H3/t11-/m0/s1
InChIKeyKVVPRMZPYJBEQO-NSHDSACASA-N
MW341.39 g/mol
LogP1.27
Rot. Bonds7

About 4-nitro-N-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]benzenesulfonamide

4-nitro-N-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]benzenesulfonamide (PubChem CID 95321177) has the molecular formula C14H19N3O5S and a molecular weight of 341.39 g/mol. Its IUPAC name is 4-nitro-N-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]benzenesulfonamide
PubChem CID95321177
Molecular FormulaC14H19N3O5S
Molecular Weight341.39 g/mol
Exact Mass341.10
IUPAC Name4-nitro-N-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]benzenesulfonamide
SMILESC[C@@H](CCN1CCCC1=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19N3O5S/c1-11(8-10-16-9-2-3-14(16)18)15-23(21,22)13-6-4-12(5-7-13)17(19)20/h4-7,11,15H,2-3,8-10H2,1H3/t11-/m0/s1
InChIKeyKVVPRMZPYJBEQO-NSHDSACASA-N
XLogP1.27
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 3384458
1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-one;hydrochloride
CID 70071583
4-(2-oxopyrrolidin-1-yl)-N-pentan-2-ylbenzenesulfonamide
CID 43886220
N-[(2R)-1-(4-nitroanilino)propan-2-yl]benzenesulfonamide
CID 7302026
4-chloro-N-[(2R)-1-(4-nitroanilino)propan-2-yl]benzenesulfonamide
CID 7312884
4-butan-2-yl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 22204003
1-(4-nitroanilino)pyrrolidin-2-one
CID 3842405
4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 885109
N-[(2R)-butan-2-yl]-4-(2-oxopiperidin-1-yl)benzenesulfonamide
CID 42346693
2-(4-nitrophenyl)-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 78802488
2-chloro-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]pyrimidine-5-sulfonamide
CID 61042027
N-(1-cyanoethyl)-4-nitrobenzenesulfonamide
CID 61122442

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]benzenesulfonamide?
The IUPAC name of 4-nitro-N-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]benzenesulfonamide (CID 95321177) is 4-nitro-N-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-nitro-N-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]benzenesulfonamide is C[C@@H](CCN1CCCC1=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]benzenesulfonamide?
The InChIKey is KVVPRMZPYJBEQO-NSHDSACASA-N. The full InChI is InChI=1S/C14H19N3O5S/c1-11(8-10-16-9-2-3-14(16)18)15-23(21,22)13-6-4-12(5-7-13)17(19)20/h4-7,11,15H,2-3,8-10H2,1H3/t11-/m0/s1.
What are the key properties of 4-nitro-N-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]benzenesulfonamide?
4-nitro-N-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]benzenesulfonamide has a molecular weight of 341.39 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 95321177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).