N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide

C8H11N3O4S — CID 4558331

IUPACN-methyl-4-(methylamino)-3-nitrobenzenesulfonamide
SMILESCNc1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O4S/c1-9-7-4-3-6(16(14,15)10-2)5-8(7)11(12)13/h3-5,9-10H,1-2H3
InChIKeyRZJVXIKQMVCDHG-UHFFFAOYSA-N
MW245.26 g/mol
LogP0.54
Rot. Bonds4

About N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide

N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide (PubChem CID 4558331) has the molecular formula C8H11N3O4S and a molecular weight of 245.26 g/mol. Its IUPAC name is N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-(methylamino)-3-nitrobenzenesulfonamide
PubChem CID4558331
Molecular FormulaC8H11N3O4S
Molecular Weight245.26 g/mol
Exact Mass245.05
IUPAC NameN-methyl-4-(methylamino)-3-nitrobenzenesulfonamide
SMILESCNc1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O4S/c1-9-7-4-3-6(16(14,15)10-2)5-8(7)11(12)13/h3-5,9-10H,1-2H3
InChIKeyRZJVXIKQMVCDHG-UHFFFAOYSA-N
XLogP0.54
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.54
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide?
The IUPAC name of N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide (CID 4558331) is N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide is CNc1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide?
The InChIKey is RZJVXIKQMVCDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4S/c1-9-7-4-3-6(16(14,15)10-2)5-8(7)11(12)13/h3-5,9-10H,1-2H3.
What are the key properties of N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide?
N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide has a molecular weight of 245.26 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4558331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).