N-(4-methyl-3-nitrophenyl)-4-(2-methylpropyl)benzenesulfonamide

C17H20N2O4S — CID 22775049

IUPACN-(4-methyl-3-nitrophenyl)-4-(2-methylpropyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(CC(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O4S/c1-12(2)10-14-5-8-16(9-6-14)24(22,23)18-15-7-4-13(3)17(11-15)19(20)21/h4-9,11-12,18H,10H2,1-3H3
InChIKeyXHSJDHXDPAYQKL-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.90
Rot. Bonds6

About N-(4-methyl-3-nitrophenyl)-4-(2-methylpropyl)benzenesulfonamide

N-(4-methyl-3-nitrophenyl)-4-(2-methylpropyl)benzenesulfonamide (PubChem CID 22775049) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is N-(4-methyl-3-nitrophenyl)-4-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-methyl-3-nitrophenyl)-4-(2-methylpropyl)benzenesulfonamide
PubChem CID22775049
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC NameN-(4-methyl-3-nitrophenyl)-4-(2-methylpropyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(CC(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O4S/c1-12(2)10-14-5-8-16(9-6-14)24(22,23)18-15-7-4-13(3)17(11-15)19(20)21/h4-9,11-12,18H,10H2,1-3H3
InChIKeyXHSJDHXDPAYQKL-UHFFFAOYSA-N
XLogP3.90
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.90
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

3,4-dimethyl-N-(4-methyl-3-nitrophenyl)benzenesulfonamide
CID 22775051
N-(4-fluoro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 7939121
2-chloro-N-(4-methyl-3-nitrophenyl)pyrimidine-5-sulfonamide
CID 43456451
N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-4-(2-methylpropyl)benzenesulfonamide
CID 22202709
N-(3,4-difluorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 4876032
N-(4-chlorophenyl)-4-(2-methylpropyl)benzenesulfonamide
CID 22773341
N-[3-chloro-4-(methanesulfonamido)phenyl]-4-(2-methylpropyl)benzenesulfonamide
CID 39329194
N-(4-methyl-3-nitrophenyl)-1H-pyrazole-4-sulfonamide
CID 54937260
N-(4-methyl-3-nitrophenyl)propane-1-sulfonamide
CID 60640313
2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide
CID 2796554
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
N-(4-methyl-3-nitrophenyl)-4-(phenylsulfamoyl)benzamide
CID 26576093

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-nitrophenyl)-4-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-(4-methyl-3-nitrophenyl)-4-(2-methylpropyl)benzenesulfonamide (CID 22775049) is N-(4-methyl-3-nitrophenyl)-4-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-(4-methyl-3-nitrophenyl)-4-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-(4-methyl-3-nitrophenyl)-4-(2-methylpropyl)benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(CC(C)C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methyl-3-nitrophenyl)-4-(2-methylpropyl)benzenesulfonamide?
The InChIKey is XHSJDHXDPAYQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-12(2)10-14-5-8-16(9-6-14)24(22,23)18-15-7-4-13(3)17(11-15)19(20)21/h4-9,11-12,18H,10H2,1-3H3.
What are the key properties of N-(4-methyl-3-nitrophenyl)-4-(2-methylpropyl)benzenesulfonamide?
N-(4-methyl-3-nitrophenyl)-4-(2-methylpropyl)benzenesulfonamide has a molecular weight of 348.42 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-nitrophenyl)-4-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 22775049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).