2-methyl-5-(methylamino)-4-nitrobenzenesulfonamide

C8H11N3O4S — CID 125425598

IUPAC2-methyl-5-(methylamino)-4-nitrobenzenesulfonamide
SMILESCNc1cc(S(N)(=O)=O)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O4S/c1-5-3-7(11(12)13)6(10-2)4-8(5)16(9,14)15/h3-4,10H,1-2H3,(H2,9,14,15)
InChIKeyLPAHTQCWLJCWEX-UHFFFAOYSA-N
MW245.26 g/mol
LogP0.59
Rot. Bonds3

About 2-methyl-5-(methylamino)-4-nitrobenzenesulfonamide

2-methyl-5-(methylamino)-4-nitrobenzenesulfonamide (PubChem CID 125425598) has the molecular formula C8H11N3O4S and a molecular weight of 245.26 g/mol. Its IUPAC name is 2-methyl-5-(methylamino)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-(methylamino)-4-nitrobenzenesulfonamide
PubChem CID125425598
Molecular FormulaC8H11N3O4S
Molecular Weight245.26 g/mol
Exact Mass245.05
IUPAC Name2-methyl-5-(methylamino)-4-nitrobenzenesulfonamide
SMILESCNc1cc(S(N)(=O)=O)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O4S/c1-5-3-7(11(12)13)6(10-2)4-8(5)16(9,14)15/h3-4,10H,1-2H3,(H2,9,14,15)
InChIKeyLPAHTQCWLJCWEX-UHFFFAOYSA-N
XLogP0.59
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.59
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

5-(ethylamino)-2-methyl-4-nitrobenzenesulfonamide
CID 125426684
2-(methylamino)-4-nitrobenzenesulfonamide
CID 62144576
4,5-dichloro-N-methyl-2-nitroaniline;methanamine
CID 159967035
N-(4,5-dimethyl-2-nitrophenyl)methanesulfonamide
CID 60640719
2-methyl-4-(methylamino)benzenesulfonamide
CID 71282580
2-methyl-3,5-dinitrobenzenesulfonamide
CID 4554776
1-chloro-4-methyl-2-nitro-5-(sulfamoylamino)benzene
CID 104668379
2-methyl-4-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide
CID 82921708
2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 43342373
2,4,5-trimethylbenzenesulfonamide
CID 961422
3-N-methyl-4-nitrobenzene-1,3-diamine
CID 54558907
4-(methylamino)-5-nitrobenzene-1,2-dicarbonitrile
CID 5296799

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(methylamino)-4-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-5-(methylamino)-4-nitrobenzenesulfonamide (CID 125425598) is 2-methyl-5-(methylamino)-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-5-(methylamino)-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-5-(methylamino)-4-nitrobenzenesulfonamide is CNc1cc(S(N)(=O)=O)c(C)cc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-5-(methylamino)-4-nitrobenzenesulfonamide?
The InChIKey is LPAHTQCWLJCWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4S/c1-5-3-7(11(12)13)6(10-2)4-8(5)16(9,14)15/h3-4,10H,1-2H3,(H2,9,14,15).
What are the key properties of 2-methyl-5-(methylamino)-4-nitrobenzenesulfonamide?
2-methyl-5-(methylamino)-4-nitrobenzenesulfonamide has a molecular weight of 245.26 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(methylamino)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 125425598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).