1-butanoyl-N-[(4-nitrophenyl)methylsulfonyl]pyrrolidine-2-carboxamide

C16H21N3O6S — CID 55974768

IUPAC1-butanoyl-N-[(4-nitrophenyl)methylsulfonyl]pyrrolidine-2-carboxamide
SMILESCCCC(=O)N1CCCC1C(=O)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H21N3O6S/c1-2-4-15(20)18-10-3-5-14(18)16(21)17-26(24,25)11-12-6-8-13(9-7-12)19(22)23/h6-9,14H,2-5,10-11H2,1H3,(H,17,21)
InChIKeyFHGOXVDDSYFZDI-UHFFFAOYSA-N
MW383.43 g/mol
LogP1.33
Rot. Bonds7

About 1-butanoyl-N-[(4-nitrophenyl)methylsulfonyl]pyrrolidine-2-carboxamide

1-butanoyl-N-[(4-nitrophenyl)methylsulfonyl]pyrrolidine-2-carboxamide (PubChem CID 55974768) has the molecular formula C16H21N3O6S and a molecular weight of 383.43 g/mol. Its IUPAC name is 1-butanoyl-N-[(4-nitrophenyl)methylsulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-butanoyl-N-[(4-nitrophenyl)methylsulfonyl]pyrrolidine-2-carboxamide
PubChem CID55974768
Molecular FormulaC16H21N3O6S
Molecular Weight383.43 g/mol
Exact Mass383.12
IUPAC Name1-butanoyl-N-[(4-nitrophenyl)methylsulfonyl]pyrrolidine-2-carboxamide
SMILESCCCC(=O)N1CCCC1C(=O)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H21N3O6S/c1-2-4-15(20)18-10-3-5-14(18)16(21)17-26(24,25)11-12-6-8-13(9-7-12)19(22)23/h6-9,14H,2-5,10-11H2,1H3,(H,17,21)
InChIKeyFHGOXVDDSYFZDI-UHFFFAOYSA-N
XLogP1.33
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 51.33
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'}

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Related Compounds

(2S)-1-butanoyl-N-(2-fluoro-5-nitrophenyl)piperidine-2-carboxamide
CID 124507454
2,2-dichloro-N-[(4-nitrophenyl)methylsulfonyl]cyclopropane-1-carboxamide
CID 78895563
(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 15735525
1-butanoyl-N-methylpyrrolidine-2-carboxamide
CID 61060939
(2R)-1-[4-(4-nitroanilino)butanoyl]pyrrolidine-2-carboxamide
CID 95339539
1-butanoyl-N-phenylpyrrolidine-2-carboxamide
CID 47156007
methyl 4-[(2S)-2-[[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate
CID 71352709
(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;4-methylbenzenesulfonic acid
CID 175130723
1-[3-[(4-nitrobenzoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 119356395
(2S)-1-butanoyl-N-cyclopropylpyrrolidine-2-carboxamide
CID 142833452
N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-1-propanoylpiperidine-2-carboxamide
CID 55835703
(2R)-1-[(4-nitrophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78923280

Frequently Asked Questions

What is the IUPAC name of 1-butanoyl-N-[(4-nitrophenyl)methylsulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-butanoyl-N-[(4-nitrophenyl)methylsulfonyl]pyrrolidine-2-carboxamide (CID 55974768) is 1-butanoyl-N-[(4-nitrophenyl)methylsulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-butanoyl-N-[(4-nitrophenyl)methylsulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-butanoyl-N-[(4-nitrophenyl)methylsulfonyl]pyrrolidine-2-carboxamide is CCCC(=O)N1CCCC1C(=O)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-butanoyl-N-[(4-nitrophenyl)methylsulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is FHGOXVDDSYFZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6S/c1-2-4-15(20)18-10-3-5-14(18)16(21)17-26(24,25)11-12-6-8-13(9-7-12)19(22)23/h6-9,14H,2-5,10-11H2,1H3,(H,17,21).
What are the key properties of 1-butanoyl-N-[(4-nitrophenyl)methylsulfonyl]pyrrolidine-2-carboxamide?
1-butanoyl-N-[(4-nitrophenyl)methylsulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 383.43 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanoyl-N-[(4-nitrophenyl)methylsulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 55974768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).