(2S)-N-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide

C11H13N3O3S — CID 87823456

IUPAC(2S)-N-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide
SMILESO=C(NSc1ccccc1[N+](=O)[O-])[C@@H]1CCCN1
InChIInChI=1S/C11H13N3O3S/c15-11(8-4-3-7-12-8)13-18-10-6-2-1-5-9(10)14(16)17/h1-2,5-6,8,12H,3-4,7H2,(H,13,15)/t8-/m0/s1
InChIKeySFUASYPIKPYPFG-QMMMGPOBSA-N
MW267.31 g/mol
LogP1.47
Rot. Bonds4

About (2S)-N-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide

(2S)-N-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide (PubChem CID 87823456) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is (2S)-N-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide
PubChem CID87823456
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name(2S)-N-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide
SMILESO=C(NSc1ccccc1[N+](=O)[O-])[C@@H]1CCCN1
InChIInChI=1S/C11H13N3O3S/c15-11(8-4-3-7-12-8)13-18-10-6-2-1-5-9(10)14(16)17/h1-2,5-6,8,12H,3-4,7H2,(H,13,15)/t8-/m0/s1
InChIKeySFUASYPIKPYPFG-QMMMGPOBSA-N
XLogP1.47
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.47
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119280308
N-(2-fluoro-6-nitrophenyl)pyrrolidine-2-carboxamide
CID 81310199
(2R)-N-(2-methyl-3-nitrophenyl)piperidine-2-carboxamide
CID 104913038
(2R)-2-methyl-N-(2-nitrophenyl)sulfanylpyrrolidine-1-carboxamide
CID 90927012
N-(2-nitrophenyl)sulfanylpropanamide
CID 134920516
(2R)-N-(2-cyclopentylsulfanylphenyl)pyrrolidine-2-carboxamide
CID 103795387
(2S)-N-[(2-methyl-3-nitrophenyl)methyl]piperidine-2-carboxamide
CID 103109314
(2R)-N-(4-chloro-2-nitrophenyl)pyrrolidine-2-carboxamide
CID 104900585
1-[(2-nitrophenyl)sulfanylamino]cyclobutane-1-carboxylic acid
CID 144522687
(2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 121235183
N-(2-phenylphenyl)pyrrolidine-2-carboxamide
CID 18072250
N-cyclohexylcyclohexanamine;(2R)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid
CID 133126775

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide (CID 87823456) is (2S)-N-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide is O=C(NSc1ccccc1[N+](=O)[O-])[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide?
The InChIKey is SFUASYPIKPYPFG-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13N3O3S/c15-11(8-4-3-7-12-8)13-18-10-6-2-1-5-9(10)14(16)17/h1-2,5-6,8,12H,3-4,7H2,(H,13,15)/t8-/m0/s1.
What are the key properties of (2S)-N-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide?
(2S)-N-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide has a molecular weight of 267.31 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 87823456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).