1-[3-[(4-nitrophenyl)sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid

C14H17N3O7S — CID 119355051

IUPAC1-[3-[(4-nitrophenyl)sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H17N3O7S/c18-13(16-8-6-10(9-16)14(19)20)5-7-15-25(23,24)12-3-1-11(2-4-12)17(21)22/h1-4,10,15H,5-9H2,(H,19,20)
InChIKeyZCAJXWKIJDCRSQ-UHFFFAOYSA-N
MW371.37 g/mol
LogP0.20
Rot. Bonds7

About 1-[3-[(4-nitrophenyl)sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid

1-[3-[(4-nitrophenyl)sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119355051) has the molecular formula C14H17N3O7S and a molecular weight of 371.37 g/mol. Its IUPAC name is 1-[3-[(4-nitrophenyl)sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(4-nitrophenyl)sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID119355051
Molecular FormulaC14H17N3O7S
Molecular Weight371.37 g/mol
Exact Mass371.08
IUPAC Name1-[3-[(4-nitrophenyl)sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H17N3O7S/c18-13(16-8-6-10(9-16)14(19)20)5-7-15-25(23,24)12-3-1-11(2-4-12)17(21)22/h1-4,10,15H,5-9H2,(H,19,20)
InChIKeyZCAJXWKIJDCRSQ-UHFFFAOYSA-N
XLogP0.20
TPSA146.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 50.20
H-Bond Donors ≤ 52
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

4-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 17192841
N-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119560534
4-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119400810
4-nitro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 17192800
(3S)-1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylic acid
CID 94830900
N-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119543466
(3R)-1-[3-[(4-methoxyphenyl)sulfonylamino]propanoyl]piperidine-3-carboxylic acid
CID 94830904
N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methylbenzenesulfonamide
CID 9295871
N-[3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-chlorobenzenesulfonamide
CID 9294726
N-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 119485949
2-methyl-5-nitro-N-(3-oxo-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 55873372
1-[4-(4-nitrophenyl)butylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122003141

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-nitrophenyl)sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-[(4-nitrophenyl)sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid (CID 119355051) is 1-[3-[(4-nitrophenyl)sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[(4-nitrophenyl)sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[(4-nitrophenyl)sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 1-[3-[(4-nitrophenyl)sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZCAJXWKIJDCRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O7S/c18-13(16-8-6-10(9-16)14(19)20)5-7-15-25(23,24)12-3-1-11(2-4-12)17(21)22/h1-4,10,15H,5-9H2,(H,19,20).
What are the key properties of 1-[3-[(4-nitrophenyl)sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid?
1-[3-[(4-nitrophenyl)sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 371.37 g/mol, XLogP of 0.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-nitrophenyl)sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119355051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).