N-[(2S,3R)-2-methylpyrrolidin-3-yl]-4-nitrobenzenesulfonamide

C11H15N3O4S — CID 165494158

IUPACN-[(2S,3R)-2-methylpyrrolidin-3-yl]-4-nitrobenzenesulfonamide
SMILESC[C@@H]1NCC[C@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15N3O4S/c1-8-11(6-7-12-8)13-19(17,18)10-4-2-9(3-5-10)14(15)16/h2-5,8,11-13H,6-7H2,1H3/t8-,11+/m0/s1
InChIKeyAHDAONKRSYXYEV-GZMMTYOYSA-N
MW285.32 g/mol
LogP0.62
Rot. Bonds4

About N-[(2S,3R)-2-methylpyrrolidin-3-yl]-4-nitrobenzenesulfonamide

N-[(2S,3R)-2-methylpyrrolidin-3-yl]-4-nitrobenzenesulfonamide (PubChem CID 165494158) has the molecular formula C11H15N3O4S and a molecular weight of 285.32 g/mol. Its IUPAC name is N-[(2S,3R)-2-methylpyrrolidin-3-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-methylpyrrolidin-3-yl]-4-nitrobenzenesulfonamide
PubChem CID165494158
Molecular FormulaC11H15N3O4S
Molecular Weight285.32 g/mol
Exact Mass285.08
IUPAC NameN-[(2S,3R)-2-methylpyrrolidin-3-yl]-4-nitrobenzenesulfonamide
SMILESC[C@@H]1NCC[C@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15N3O4S/c1-8-11(6-7-12-8)13-19(17,18)10-4-2-9(3-5-10)14(15)16/h2-5,8,11-13H,6-7H2,1H3/t8-,11+/m0/s1
InChIKeyAHDAONKRSYXYEV-GZMMTYOYSA-N
XLogP0.62
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.62
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

N-(2-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 120726763
4-fluoro-N-(2-methylpiperidin-3-yl)benzenesulfonamide
CID 79043193
N-(2-methylpiperidin-3-yl)-1-(4-nitrophenyl)methanesulfonamide;hydrochloride
CID 120726600
4-methyl-N-(2-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride
CID 120726682
4-fluoro-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide
CID 114695261
N-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide
CID 106441050
N-[(1S,2R)-2-hydroxycyclohexyl]-4-nitrobenzenesulfonamide
CID 40617850
N-(azocan-5-yl)-4-nitrobenzenesulfonamide
CID 165494154
4-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685610
2,3-dimethyl-N-(2-methylpiperidin-3-yl)-5-nitrobenzenesulfonamide
CID 120726595
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzenesulfonamide
CID 7462489
N-[(1R,2R)-2-aminocycloheptyl]-4-nitrobenzenesulfonamide
CID 86814144

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-methylpyrrolidin-3-yl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(2S,3R)-2-methylpyrrolidin-3-yl]-4-nitrobenzenesulfonamide (CID 165494158) is N-[(2S,3R)-2-methylpyrrolidin-3-yl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2S,3R)-2-methylpyrrolidin-3-yl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2S,3R)-2-methylpyrrolidin-3-yl]-4-nitrobenzenesulfonamide is C[C@@H]1NCC[C@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2S,3R)-2-methylpyrrolidin-3-yl]-4-nitrobenzenesulfonamide?
The InChIKey is AHDAONKRSYXYEV-GZMMTYOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-8-11(6-7-12-8)13-19(17,18)10-4-2-9(3-5-10)14(15)16/h2-5,8,11-13H,6-7H2,1H3/t8-,11+/m0/s1.
What are the key properties of N-[(2S,3R)-2-methylpyrrolidin-3-yl]-4-nitrobenzenesulfonamide?
N-[(2S,3R)-2-methylpyrrolidin-3-yl]-4-nitrobenzenesulfonamide has a molecular weight of 285.32 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-methylpyrrolidin-3-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 165494158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).