N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzenesulfonamide

C16H18N2O4S — CID 898813

IUPACN-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzenesulfonamide
SMILESCc1cccc(C(C)C)c1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O4S/c1-11(2)15-6-4-5-12(3)16(15)17-23(21,22)14-9-7-13(8-10-14)18(19)20/h4-11,17H,1-3H3
InChIKeyPWVKNVYIUGRSLV-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.83
Rot. Bonds5

About N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzenesulfonamide

N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzenesulfonamide (PubChem CID 898813) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzenesulfonamide
PubChem CID898813
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC NameN-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzenesulfonamide
SMILESCc1cccc(C(C)C)c1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O4S/c1-11(2)15-6-4-5-12(3)16(15)17-23(21,22)14-9-7-13(8-10-14)18(19)20/h4-11,17H,1-3H3
InChIKeyPWVKNVYIUGRSLV-UHFFFAOYSA-N
XLogP3.83
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.83
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'}

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Related Compounds

4-methyl-N-(2-methyl-6-propan-2-ylphenyl)benzenesulfonamide
CID 2804542
N-(2,6-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2219506
N-(2-ethyl-6-methylphenyl)-4-nitrobenzenesulfonamide
CID 796499
4-nitro-N-(2,3,4,5,6-pentamethylphenyl)benzenesulfonamide
CID 101434436
N-tert-butyl-4-[(2-methyl-6-propan-2-ylphenyl)sulfamoyl]benzamide
CID 109061140
4-nitro-N-(2,3,5,6-tetramethylphenyl)benzenesulfonamide
CID 101434435
4-methoxy-3-methyl-N-(2-methyl-6-propan-2-ylphenyl)benzenesulfonamide
CID 956359
N-[2,6-di(propan-2-yl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 2696937
N-(2-methyl-5-nitrophenyl)-4-propan-2-ylbenzenesulfonamide
CID 7938611
1-methyl-N-(2-methyl-6-propan-2-ylphenyl)pyrazole-4-sulfonamide
CID 84595481
(2R)-N-(2-methyl-6-propan-2-ylphenyl)-2-(4-nitrophenoxy)propanamide
CID 7816896
4-nitro-N-(2,3,4,6-tetramethylphenyl)benzenesulfonamide
CID 101434437

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzenesulfonamide (CID 898813) is N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzenesulfonamide is Cc1cccc(C(C)C)c1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzenesulfonamide?
The InChIKey is PWVKNVYIUGRSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-11(2)15-6-4-5-12(3)16(15)17-23(21,22)14-9-7-13(8-10-14)18(19)20/h4-11,17H,1-3H3.
What are the key properties of N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzenesulfonamide?
N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzenesulfonamide has a molecular weight of 334.40 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 898813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).