5-tert-butyl-N-(4-chloro-3-nitrophenyl)-2-methylbenzenesulfonamide

C17H19ClN2O4S — CID 7940729

IUPAC5-tert-butyl-N-(4-chloro-3-nitrophenyl)-2-methylbenzenesulfonamide
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19ClN2O4S/c1-11-5-6-12(17(2,3)4)9-16(11)25(23,24)19-13-7-8-14(18)15(10-13)20(21)22/h5-10,19H,1-4H3
InChIKeyWOFFAAHIKJOQMB-UHFFFAOYSA-N
MW382.87 g/mol
LogP4.65
Rot. Bonds4

About 5-tert-butyl-N-(4-chloro-3-nitrophenyl)-2-methylbenzenesulfonamide

5-tert-butyl-N-(4-chloro-3-nitrophenyl)-2-methylbenzenesulfonamide (PubChem CID 7940729) has the molecular formula C17H19ClN2O4S and a molecular weight of 382.87 g/mol. Its IUPAC name is 5-tert-butyl-N-(4-chloro-3-nitrophenyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-tert-butyl-N-(4-chloro-3-nitrophenyl)-2-methylbenzenesulfonamide
PubChem CID7940729
Molecular FormulaC17H19ClN2O4S
Molecular Weight382.87 g/mol
Exact Mass382.08
IUPAC Name5-tert-butyl-N-(4-chloro-3-nitrophenyl)-2-methylbenzenesulfonamide
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19ClN2O4S/c1-11-5-6-12(17(2,3)4)9-16(11)25(23,24)19-13-7-8-14(18)15(10-13)20(21)22/h5-10,19H,1-4H3
InChIKeyWOFFAAHIKJOQMB-UHFFFAOYSA-N
XLogP4.65
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-N-(4-chloro-3-nitrophenyl)-2-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-chloro-3-nitrophenyl)-2,5-dimethylbenzenesulfonamide
CID 8523375
4-chloro-N-(4-chloro-3-nitrophenyl)-2-methylbenzenesulfonamide
CID 60533121
N-(4-chloro-3-nitrophenyl)-2,4-dimethylbenzenesulfonamide
CID 22775100
N-(4-chloro-3-nitrophenyl)-4-fluoro-2-methylbenzenesulfonamide
CID 24656265
N-(4-chloro-3-nitrophenyl)-1,5-dimethylpyrazole-4-sulfonamide
CID 22775112
2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide
CID 2796554
N-(4-chloro-3-nitrophenyl)-5-methylthiophene-2-sulfonamide
CID 18225962
N-(4-chloro-3-nitrophenyl)-2-ethylbenzenesulfonamide
CID 19887945
5-chloro-N-(3,4-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 7574218
N-(3-chlorophenyl)-2-methyl-5-[(2-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 26979178
5-[(4-chloro-3-nitrophenyl)sulfonylamino]-N,N-diethyl-2-methylbenzenesulfonamide
CID 26970860
N-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-2,5-dimethylbenzenesulfonamide
CID 3389592

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-(4-chloro-3-nitrophenyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-tert-butyl-N-(4-chloro-3-nitrophenyl)-2-methylbenzenesulfonamide (CID 7940729) is 5-tert-butyl-N-(4-chloro-3-nitrophenyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-tert-butyl-N-(4-chloro-3-nitrophenyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-tert-butyl-N-(4-chloro-3-nitrophenyl)-2-methylbenzenesulfonamide is Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 5-tert-butyl-N-(4-chloro-3-nitrophenyl)-2-methylbenzenesulfonamide?
The InChIKey is WOFFAAHIKJOQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4S/c1-11-5-6-12(17(2,3)4)9-16(11)25(23,24)19-13-7-8-14(18)15(10-13)20(21)22/h5-10,19H,1-4H3.
What are the key properties of 5-tert-butyl-N-(4-chloro-3-nitrophenyl)-2-methylbenzenesulfonamide?
5-tert-butyl-N-(4-chloro-3-nitrophenyl)-2-methylbenzenesulfonamide has a molecular weight of 382.87 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(4-chloro-3-nitrophenyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 7940729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).