N-(4-tert-butylphenyl)-4-chloro-3-(trifluoromethyl)benzenesulfonamide

C17H17ClF3NO2S — CID 2241231

IUPACN-(4-tert-butylphenyl)-4-chloro-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H17ClF3NO2S/c1-16(2,3)11-4-6-12(7-5-11)22-25(23,24)13-8-9-15(18)14(10-13)17(19,20)21/h4-10,22H,1-3H3
InChIKeyLQOZDKNFSSLWAP-UHFFFAOYSA-N
MW391.84 g/mol
LogP5.46
Rot. Bonds3

About N-(4-tert-butylphenyl)-4-chloro-3-(trifluoromethyl)benzenesulfonamide

N-(4-tert-butylphenyl)-4-chloro-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 2241231) has the molecular formula C17H17ClF3NO2S and a molecular weight of 391.84 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-chloro-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-4-chloro-3-(trifluoromethyl)benzenesulfonamide
PubChem CID2241231
Molecular FormulaC17H17ClF3NO2S
Molecular Weight391.84 g/mol
Exact Mass391.06
IUPAC NameN-(4-tert-butylphenyl)-4-chloro-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H17ClF3NO2S/c1-16(2,3)11-4-6-12(7-5-11)22-25(23,24)13-8-9-15(18)14(10-13)17(19,20)21/h4-10,22H,1-3H3
InChIKeyLQOZDKNFSSLWAP-UHFFFAOYSA-N
XLogP5.46
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.84
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-chloro-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(4-tert-butylphenyl)-4-chloro-3-(trifluoromethyl)benzenesulfonamide (CID 2241231) is N-(4-tert-butylphenyl)-4-chloro-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-4-chloro-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(4-tert-butylphenyl)-4-chloro-3-(trifluoromethyl)benzenesulfonamide is CC(C)(C)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-4-chloro-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LQOZDKNFSSLWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3NO2S/c1-16(2,3)11-4-6-12(7-5-11)22-25(23,24)13-8-9-15(18)14(10-13)17(19,20)21/h4-10,22H,1-3H3.
What are the key properties of N-(4-tert-butylphenyl)-4-chloro-3-(trifluoromethyl)benzenesulfonamide?
N-(4-tert-butylphenyl)-4-chloro-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 391.84 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-4-chloro-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 2241231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).