4,5-dimethyl-N-(3-methylpyrrolidin-3-yl)-2-nitrobenzenesulfonamide

C13H19N3O4S — CID 107423141

IUPAC4,5-dimethyl-N-(3-methylpyrrolidin-3-yl)-2-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)NC2(C)CCNC2)cc1C
InChIInChI=1S/C13H19N3O4S/c1-9-6-11(16(17)18)12(7-10(9)2)21(19,20)15-13(3)4-5-14-8-13/h6-7,14-15H,4-5,8H2,1-3H3
InChIKeyWRWKFFOGGJFIKN-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.24
Rot. Bonds4

About 4,5-dimethyl-N-(3-methylpyrrolidin-3-yl)-2-nitrobenzenesulfonamide

4,5-dimethyl-N-(3-methylpyrrolidin-3-yl)-2-nitrobenzenesulfonamide (PubChem CID 107423141) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4,5-dimethyl-N-(3-methylpyrrolidin-3-yl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4,5-dimethyl-N-(3-methylpyrrolidin-3-yl)-2-nitrobenzenesulfonamide
PubChem CID107423141
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name4,5-dimethyl-N-(3-methylpyrrolidin-3-yl)-2-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)NC2(C)CCNC2)cc1C
InChIInChI=1S/C13H19N3O4S/c1-9-6-11(16(17)18)12(7-10(9)2)21(19,20)15-13(3)4-5-14-8-13/h6-7,14-15H,4-5,8H2,1-3H3
InChIKeyWRWKFFOGGJFIKN-UHFFFAOYSA-N
XLogP1.24
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.24
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

2,4-difluoro-N-(3-methylpyrrolidin-3-yl)-5-nitrobenzenesulfonamide
CID 107423295
4,5-dimethyl-N-[(3-methylpiperidin-3-yl)methyl]-2-nitrobenzenesulfonamide
CID 120720759
2,3,4,5,6-pentamethyl-N-(3-methylpyrrolidin-3-yl)benzenesulfonamide
CID 107423252
3-methyl-N-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 107425287
4-ethyl-N-(3-methylpyrrolidin-3-yl)benzenesulfonamide
CID 107423198
2-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120718636
4-methyl-N-(4-methylpiperidin-4-yl)-5-nitropyridin-2-amine
CID 114697022
2-methyl-N-(3-methylpyrrolidin-3-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 107423310
N-(4-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
CID 114696731
5-bromo-N-(1-methylcyclohexyl)-2-nitrobenzenesulfonamide
CID 61223531
2-chloro-N-(3-methylpyrrolidin-3-yl)-5-(trifluoromethyl)benzenesulfonamide
CID 107423180
3-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-3-amine
CID 107425897

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-N-(3-methylpyrrolidin-3-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of 4,5-dimethyl-N-(3-methylpyrrolidin-3-yl)-2-nitrobenzenesulfonamide (CID 107423141) is 4,5-dimethyl-N-(3-methylpyrrolidin-3-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4,5-dimethyl-N-(3-methylpyrrolidin-3-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 4,5-dimethyl-N-(3-methylpyrrolidin-3-yl)-2-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])c(S(=O)(=O)NC2(C)CCNC2)cc1C.
What is the InChIKey of 4,5-dimethyl-N-(3-methylpyrrolidin-3-yl)-2-nitrobenzenesulfonamide?
The InChIKey is WRWKFFOGGJFIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-9-6-11(16(17)18)12(7-10(9)2)21(19,20)15-13(3)4-5-14-8-13/h6-7,14-15H,4-5,8H2,1-3H3.
What are the key properties of 4,5-dimethyl-N-(3-methylpyrrolidin-3-yl)-2-nitrobenzenesulfonamide?
4,5-dimethyl-N-(3-methylpyrrolidin-3-yl)-2-nitrobenzenesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-N-(3-methylpyrrolidin-3-yl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 107423141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).