2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide

C19H17N3O6S2 — CID 21173747

IUPAC2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIInChI=1S/C19H17N3O6S2/c1-14-7-10-17(22(23)24)13-19(14)30(27,28)21-16-8-11-18(12-9-16)29(25,26)20-15-5-3-2-4-6-15/h2-13,20-21H,1H3
InChIKeyJXVGWAAVGQUGKS-UHFFFAOYSA-N
MW447.49 g/mol
LogP3.50
Rot. Bonds7

About 2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide

2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide (PubChem CID 21173747) has the molecular formula C19H17N3O6S2 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
PubChem CID21173747
Molecular FormulaC19H17N3O6S2
Molecular Weight447.49 g/mol
Exact Mass447.06
IUPAC Name2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIInChI=1S/C19H17N3O6S2/c1-14-7-10-17(22(23)24)13-19(14)30(27,28)21-16-8-11-18(12-9-16)29(25,26)20-15-5-3-2-4-6-15/h2-13,20-21H,1H3
InChIKeyJXVGWAAVGQUGKS-UHFFFAOYSA-N
XLogP3.50
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920673
N-(4-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2796540
2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide
CID 2796554
N-(2-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2944627
N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide
CID 21367365
N-(3-ethynylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 16962790
2-methyl-5-nitro-N-(2-phenylphenyl)benzenesulfonamide
CID 2961153
2-carboxy-5-[(2-methyl-5-nitrophenyl)sulfonylamino]phenolate
CID 54725190
N-(2-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 7107842
N-(2-aminophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 43605579
N-(2,6-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2219506
N-(6-amino-3-pyridinyl)-2-methyl-5-nitrobenzenesulfonamide
CID 60792562

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide?
The IUPAC name of 2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide (CID 21173747) is 2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide?
The canonical SMILES for 2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1.
What is the InChIKey of 2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide?
The InChIKey is JXVGWAAVGQUGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6S2/c1-14-7-10-17(22(23)24)13-19(14)30(27,28)21-16-8-11-18(12-9-16)29(25,26)20-15-5-3-2-4-6-15/h2-13,20-21H,1H3.
What are the key properties of 2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide?
2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide has a molecular weight of 447.49 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 21173747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).