N-(4-butyl-2-methylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide

C17H16F5NO2S — CID 3750075

IUPACN-(4-butyl-2-methylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide
SMILESCCCCc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(C)c1
InChIInChI=1S/C17H16F5NO2S/c1-3-4-5-10-6-7-11(9(2)8-10)23-26(24,25)17-15(21)13(19)12(18)14(20)16(17)22/h6-8,23H,3-5H2,1-2H3
InChIKeyRJYWTCYXJFHQGH-UHFFFAOYSA-N
MW393.38 g/mol
LogP4.83
Rot. Bonds6

About N-(4-butyl-2-methylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide

N-(4-butyl-2-methylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide (PubChem CID 3750075) has the molecular formula C17H16F5NO2S and a molecular weight of 393.38 g/mol. Its IUPAC name is N-(4-butyl-2-methylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-butyl-2-methylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide
PubChem CID3750075
Molecular FormulaC17H16F5NO2S
Molecular Weight393.38 g/mol
Exact Mass393.08
IUPAC NameN-(4-butyl-2-methylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide
SMILESCCCCc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(C)c1
InChIInChI=1S/C17H16F5NO2S/c1-3-4-5-10-6-7-11(9(2)8-10)23-26(24,25)17-15(21)13(19)12(18)14(20)16(17)22/h6-8,23H,3-5H2,1-2H3
InChIKeyRJYWTCYXJFHQGH-UHFFFAOYSA-N
XLogP4.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-butyl-2-methylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide?
The IUPAC name of N-(4-butyl-2-methylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide (CID 3750075) is N-(4-butyl-2-methylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide.
What is the SMILES notation for N-(4-butyl-2-methylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide?
The canonical SMILES for N-(4-butyl-2-methylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide is CCCCc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(C)c1.
What is the InChIKey of N-(4-butyl-2-methylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide?
The InChIKey is RJYWTCYXJFHQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F5NO2S/c1-3-4-5-10-6-7-11(9(2)8-10)23-26(24,25)17-15(21)13(19)12(18)14(20)16(17)22/h6-8,23H,3-5H2,1-2H3.
What are the key properties of N-(4-butyl-2-methylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide?
N-(4-butyl-2-methylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide has a molecular weight of 393.38 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butyl-2-methylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide is sourced from PubChem (CID 3750075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).