N-(4-butyl-2-nitrophenyl)-4-methylbenzenesulfonamide

C17H20N2O4S — CID 169370021

IUPACN-(4-butyl-2-nitrophenyl)-4-methylbenzenesulfonamide
SMILESCCCCc1ccc(NS(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O4S/c1-3-4-5-14-8-11-16(17(12-14)19(20)21)18-24(22,23)15-9-6-13(2)7-10-15/h6-12,18H,3-5H2,1-2H3
InChIKeyICFVUFHOOPJVJN-UHFFFAOYSA-N
MW348.42 g/mol
LogP4.05
Rot. Bonds7

About N-(4-butyl-2-nitrophenyl)-4-methylbenzenesulfonamide

N-(4-butyl-2-nitrophenyl)-4-methylbenzenesulfonamide (PubChem CID 169370021) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is N-(4-butyl-2-nitrophenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-butyl-2-nitrophenyl)-4-methylbenzenesulfonamide
PubChem CID169370021
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC NameN-(4-butyl-2-nitrophenyl)-4-methylbenzenesulfonamide
SMILESCCCCc1ccc(NS(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O4S/c1-3-4-5-14-8-11-16(17(12-14)19(20)21)18-24(22,23)15-9-6-13(2)7-10-15/h6-12,18H,3-5H2,1-2H3
InChIKeyICFVUFHOOPJVJN-UHFFFAOYSA-N
XLogP4.05
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 54.05
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

N-(4-butyl-2-methylphenyl)-4-fluorobenzenesulfonamide
CID 3597119
N-(4-bromo-2-nitro-5-propoxyphenyl)-4-methylbenzenesulfonamide
CID 169370175
4-butyl-1-(4-butylphenyl)-2-nitrobenzene
CID 126671898
4-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)benzenesulfonamide
CID 169371408
N-(4-butyl-2-nitrophenyl)-2-chloropropanamide
CID 11580076
N-(4-chloro-3-nitrophenyl)-4-hexylbenzenesulfonamide
CID 84552306
N-(4-amino-2-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide
CID 18413392
4-methoxy-N-(4-methoxy-2-nitrophenyl)benzenesulfonamide
CID 2843218
4-butyl-N-(2-butylphenyl)benzenesulfonamide
CID 22774370
2,4-dibutyl-1-nitrobenzene
CID 11207075
4-ethyl-N-(2-methyl-4-nitrophenyl)benzenesulfonamide
CID 2840601
N-(5-fluoro-4-methoxy-2-nitrophenyl)-4-methylbenzenesulfonamide
CID 169373058

Frequently Asked Questions

What is the IUPAC name of N-(4-butyl-2-nitrophenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(4-butyl-2-nitrophenyl)-4-methylbenzenesulfonamide (CID 169370021) is N-(4-butyl-2-nitrophenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(4-butyl-2-nitrophenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(4-butyl-2-nitrophenyl)-4-methylbenzenesulfonamide is CCCCc1ccc(NS(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-butyl-2-nitrophenyl)-4-methylbenzenesulfonamide?
The InChIKey is ICFVUFHOOPJVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-3-4-5-14-8-11-16(17(12-14)19(20)21)18-24(22,23)15-9-6-13(2)7-10-15/h6-12,18H,3-5H2,1-2H3.
What are the key properties of N-(4-butyl-2-nitrophenyl)-4-methylbenzenesulfonamide?
N-(4-butyl-2-nitrophenyl)-4-methylbenzenesulfonamide has a molecular weight of 348.42 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butyl-2-nitrophenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 169370021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).