N,2-dimethyl-5-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride

C12H18ClN3O4S — CID 119978596

IUPACN,2-dimethyl-5-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C1CCNC1.Cl
InChIInChI=1S/C12H17N3O4S.ClH/c1-9-3-4-10(15(16)17)7-12(9)20(18,19)14(2)11-5-6-13-8-11;/h3-4,7,11,13H,5-6,8H2,1-2H3;1H
InChIKeyLFOLNEDHRNFRRD-UHFFFAOYSA-N
MW335.81 g/mol
LogP1.31
Rot. Bonds4

About N,2-dimethyl-5-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride

N,2-dimethyl-5-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride (PubChem CID 119978596) has the molecular formula C12H18ClN3O4S and a molecular weight of 335.81 g/mol. Its IUPAC name is N,2-dimethyl-5-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN,2-dimethyl-5-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
PubChem CID119978596
Molecular FormulaC12H18ClN3O4S
Molecular Weight335.81 g/mol
Exact Mass335.07
IUPAC NameN,2-dimethyl-5-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C1CCNC1.Cl
InChIInChI=1S/C12H17N3O4S.ClH/c1-9-3-4-10(15(16)17)7-12(9)20(18,19)14(2)11-5-6-13-8-11;/h3-4,7,11,13H,5-6,8H2,1-2H3;1H
InChIKeyLFOLNEDHRNFRRD-UHFFFAOYSA-N
XLogP1.31
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 51.31
H-Bond Donors ≤ 51
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

2-methyl-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119976314
2-fluoro-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63297857
N,3-dimethyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119979065
N-methyl-N-(2-methyl-5-nitrophenyl)pyrrolidin-3-amine
CID 63301746
2-chloro-N-methyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide
CID 43606930
N,2,3-trimethyl-6-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119979084
N,4-dimethyl-N-pyrrolidin-3-yl-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119978705
4-bromo-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119978996
2-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 62380980
N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine
CID 63301700
N,3-dimethyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119966044
N-(azetidin-3-yl)-2-methoxy-N-methyl-4-nitrobenzenesulfonamide
CID 66185246

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-5-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride?
The IUPAC name of N,2-dimethyl-5-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride (CID 119978596) is N,2-dimethyl-5-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N,2-dimethyl-5-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N,2-dimethyl-5-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C1CCNC1.Cl.
What is the InChIKey of N,2-dimethyl-5-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride?
The InChIKey is LFOLNEDHRNFRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S.ClH/c1-9-3-4-10(15(16)17)7-12(9)20(18,19)14(2)11-5-6-13-8-11;/h3-4,7,11,13H,5-6,8H2,1-2H3;1H.
What are the key properties of N,2-dimethyl-5-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride?
N,2-dimethyl-5-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride has a molecular weight of 335.81 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-5-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119978596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).