3-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride

C11H16ClN3O4S — CID 119967226

IUPAC3-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
SMILESCc1cc(S(=O)(=O)NC2CCNC2)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C11H15N3O4S.ClH/c1-8-6-10(2-3-11(8)14(15)16)19(17,18)13-9-4-5-12-7-9;/h2-3,6,9,12-13H,4-5,7H2,1H3;1H
InChIKeyYSFAZPVUSFFKKG-UHFFFAOYSA-N
MW321.79 g/mol
LogP0.97
Rot. Bonds4

About 3-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride

3-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride (PubChem CID 119967226) has the molecular formula C11H16ClN3O4S and a molecular weight of 321.79 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
PubChem CID119967226
Molecular FormulaC11H16ClN3O4S
Molecular Weight321.79 g/mol
Exact Mass321.06
IUPAC Name3-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
SMILESCc1cc(S(=O)(=O)NC2CCNC2)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C11H15N3O4S.ClH/c1-8-6-10(2-3-11(8)14(15)16)19(17,18)13-9-4-5-12-7-9;/h2-3,6,9,12-13H,4-5,7H2,1H3;1H
InChIKeyYSFAZPVUSFFKKG-UHFFFAOYSA-N
XLogP0.97
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 50.97
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

4-fluoro-3-methyl-5-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 97341877
4-fluoro-3-methyl-5-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 97341876
4-hydroxy-3-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79686161
3-bromo-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960387
4-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685610
4-methoxy-3-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723780
3-bromo-4-methyl-5-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964387
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-nitrobenzenesulfonamide
CID 124741614
2-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 62380980
N,3-dimethyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119979065
3-methoxy-4-nitro-N-piperidin-4-ylbenzenesulfonamide
CID 119960491
3-bromo-4-methyl-5-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960670

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride?
The IUPAC name of 3-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride (CID 119967226) is 3-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 3-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride is Cc1cc(S(=O)(=O)NC2CCNC2)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of 3-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride?
The InChIKey is YSFAZPVUSFFKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S.ClH/c1-8-6-10(2-3-11(8)14(15)16)19(17,18)13-9-4-5-12-7-9;/h2-3,6,9,12-13H,4-5,7H2,1H3;1H.
What are the key properties of 3-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride?
3-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride has a molecular weight of 321.79 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119967226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).