(2S)-N-(3-nitrophenyl)-2-(sulfamoylmethyl)pyrrolidine-1-carboxamide

C12H16N4O5S — CID 97257336

IUPAC(2S)-N-(3-nitrophenyl)-2-(sulfamoylmethyl)pyrrolidine-1-carboxamide
SMILESNS(=O)(=O)C[C@@H]1CCCN1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N4O5S/c13-22(20,21)8-11-5-2-6-15(11)12(17)14-9-3-1-4-10(7-9)16(18)19/h1,3-4,7,11H,2,5-6,8H2,(H,14,17)(H2,13,20,21)/t11-/m0/s1
InChIKeyJPEGPZDAFOWNLA-NSHDSACASA-N
MW328.35 g/mol
LogP0.88
Rot. Bonds4

About (2S)-N-(3-nitrophenyl)-2-(sulfamoylmethyl)pyrrolidine-1-carboxamide

(2S)-N-(3-nitrophenyl)-2-(sulfamoylmethyl)pyrrolidine-1-carboxamide (PubChem CID 97257336) has the molecular formula C12H16N4O5S and a molecular weight of 328.35 g/mol. Its IUPAC name is (2S)-N-(3-nitrophenyl)-2-(sulfamoylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-nitrophenyl)-2-(sulfamoylmethyl)pyrrolidine-1-carboxamide
PubChem CID97257336
Molecular FormulaC12H16N4O5S
Molecular Weight328.35 g/mol
Exact Mass328.08
IUPAC Name(2S)-N-(3-nitrophenyl)-2-(sulfamoylmethyl)pyrrolidine-1-carboxamide
SMILESNS(=O)(=O)C[C@@H]1CCCN1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N4O5S/c13-22(20,21)8-11-5-2-6-15(11)12(17)14-9-3-1-4-10(7-9)16(18)19/h1,3-4,7,11H,2,5-6,8H2,(H,14,17)(H2,13,20,21)/t11-/m0/s1
InChIKeyJPEGPZDAFOWNLA-NSHDSACASA-N
XLogP0.88
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 50.88
H-Bond Donors ≤ 52
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

(2R)-N-(3-nitrophenyl)-2-(sulfamoylmethyl)pyrrolidine-1-carboxamide
CID 97257335
2-(3-hydroxypropyl)-N-(3-nitrophenyl)pyrrolidine-1-carboxamide
CID 62468286
(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(3-nitrophenyl)pyrrolidine-1-carboxamide
CID 52502579
(2R)-1-[(3-nitrophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 29286120
2-N-cyclopropyl-1-N-(3-nitrophenyl)pyrrolidine-1,2-dicarboxamide
CID 78877015
N-(3-nitrophenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 24626868
(2R)-2-ethyl-N-[3-[[(2R)-2-ethylpiperidine-1-carbonyl]amino]phenyl]piperidine-1-carboxamide
CID 7190614
N-(3-acetylphenyl)-2-ethylpyrrolidine-1-carboxamide
CID 61345256
2-(2-ethylpiperidin-1-yl)-N-(3-nitrophenyl)acetamide
CID 171704776
(2S)-N-[4-(2-methoxyphenoxy)phenyl]-2-(sulfamoylmethyl)pyrrolidine-1-carboxamide
CID 97334553
(2R)-N-[4-(2-methoxyphenoxy)phenyl]-2-(sulfamoylmethyl)pyrrolidine-1-carboxamide
CID 97334552
4-cyano-N-(3-nitrophenyl)piperidine-1-carboxamide
CID 60971014

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-nitrophenyl)-2-(sulfamoylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-(3-nitrophenyl)-2-(sulfamoylmethyl)pyrrolidine-1-carboxamide (CID 97257336) is (2S)-N-(3-nitrophenyl)-2-(sulfamoylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-(3-nitrophenyl)-2-(sulfamoylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-(3-nitrophenyl)-2-(sulfamoylmethyl)pyrrolidine-1-carboxamide is NS(=O)(=O)C[C@@H]1CCCN1C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-N-(3-nitrophenyl)-2-(sulfamoylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is JPEGPZDAFOWNLA-NSHDSACASA-N. The full InChI is InChI=1S/C12H16N4O5S/c13-22(20,21)8-11-5-2-6-15(11)12(17)14-9-3-1-4-10(7-9)16(18)19/h1,3-4,7,11H,2,5-6,8H2,(H,14,17)(H2,13,20,21)/t11-/m0/s1.
What are the key properties of (2S)-N-(3-nitrophenyl)-2-(sulfamoylmethyl)pyrrolidine-1-carboxamide?
(2S)-N-(3-nitrophenyl)-2-(sulfamoylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 328.35 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-nitrophenyl)-2-(sulfamoylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 97257336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).