N-(4-amino-2-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide

C14H15N3O4S — CID 18413392

IUPACN-(4-amino-2-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])c(N)cc2C)cc1
InChIInChI=1S/C14H15N3O4S/c1-9-3-5-11(6-4-9)22(20,21)16-13-8-14(17(18)19)12(15)7-10(13)2/h3-8,16H,15H2,1-2H3
InChIKeyDFCGHDDFMBJZIG-UHFFFAOYSA-N
MW321.36 g/mol
LogP2.59
Rot. Bonds4

About N-(4-amino-2-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide

N-(4-amino-2-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide (PubChem CID 18413392) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is N-(4-amino-2-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-amino-2-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide
PubChem CID18413392
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC NameN-(4-amino-2-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])c(N)cc2C)cc1
InChIInChI=1S/C14H15N3O4S/c1-9-3-5-11(6-4-9)22(20,21)16-13-8-14(17(18)19)12(15)7-10(13)2/h3-8,16H,15H2,1-2H3
InChIKeyDFCGHDDFMBJZIG-UHFFFAOYSA-N
XLogP2.59
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-(2,4,5-trimethylphenyl)benzenesulfonamide
CID 59317382
N-(4-amino-2-chloro-5-nitrophenyl)benzenesulfonamide
CID 18413394
4-methyl-3-[(4-methylphenyl)sulfonylamino]-5-nitrobenzamide
CID 169371146
4-bromo-N-(5-methyl-2-nitrophenyl)benzenesulfonamide
CID 115912716
4-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)benzenesulfonamide
CID 169371408
N-(2,4-dinitro-5-piperidin-1-ylphenyl)-4-methylbenzenesulfonamide
CID 169372915
N-(4-amino-2,5-dimethylphenyl)benzenesulfonamide
CID 827506
N-[2-(benzenesulfonamido)-4,5-dinitrophenyl]benzenesulfonamide
CID 142740286
N-(2,4-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2711951
N-(5-fluoro-4-methoxy-2-nitrophenyl)-4-methylbenzenesulfonamide
CID 169373058
N-(4-amino-2,5-dichlorophenyl)-4-methylbenzenesulfonamide
CID 3637630
N-(2,4-dibromo-6-nitrophenyl)-4-methylbenzenesulfonamide
CID 169370091

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(4-amino-2-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide (CID 18413392) is N-(4-amino-2-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(4-amino-2-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(4-amino-2-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])c(N)cc2C)cc1.
What is the InChIKey of N-(4-amino-2-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide?
The InChIKey is DFCGHDDFMBJZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-9-3-5-11(6-4-9)22(20,21)16-13-8-14(17(18)19)12(15)7-10(13)2/h3-8,16H,15H2,1-2H3.
What are the key properties of N-(4-amino-2-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide?
N-(4-amino-2-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide has a molecular weight of 321.36 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 18413392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).