4-chloro-N-(3,5-ditert-butylphenyl)-3-(trifluoromethyl)benzenesulfonamide

C21H25ClF3NO2S — CID 2241228

IUPAC4-chloro-N-(3,5-ditert-butylphenyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)c1cc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C21H25ClF3NO2S/c1-19(2,3)13-9-14(20(4,5)6)11-15(10-13)26-29(27,28)16-7-8-18(22)17(12-16)21(23,24)25/h7-12,26H,1-6H3
InChIKeyMQQWKTSHVNATLB-UHFFFAOYSA-N
MW447.95 g/mol
LogP6.75
Rot. Bonds3

About 4-chloro-N-(3,5-ditert-butylphenyl)-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-(3,5-ditert-butylphenyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 2241228) has the molecular formula C21H25ClF3NO2S and a molecular weight of 447.95 g/mol. Its IUPAC name is 4-chloro-N-(3,5-ditert-butylphenyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(3,5-ditert-butylphenyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID2241228
Molecular FormulaC21H25ClF3NO2S
Molecular Weight447.95 g/mol
Exact Mass447.12
IUPAC Name4-chloro-N-(3,5-ditert-butylphenyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)c1cc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C21H25ClF3NO2S/c1-19(2,3)13-9-14(20(4,5)6)11-15(10-13)26-29(27,28)16-7-8-18(22)17(12-16)21(23,24)25/h7-12,26H,1-6H3
InChIKeyMQQWKTSHVNATLB-UHFFFAOYSA-N
XLogP6.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.95
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,5-ditert-butylphenyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(3,5-ditert-butylphenyl)-3-(trifluoromethyl)benzenesulfonamide (CID 2241228) is 4-chloro-N-(3,5-ditert-butylphenyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(3,5-ditert-butylphenyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(3,5-ditert-butylphenyl)-3-(trifluoromethyl)benzenesulfonamide is CC(C)(C)c1cc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 4-chloro-N-(3,5-ditert-butylphenyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MQQWKTSHVNATLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3NO2S/c1-19(2,3)13-9-14(20(4,5)6)11-15(10-13)26-29(27,28)16-7-8-18(22)17(12-16)21(23,24)25/h7-12,26H,1-6H3.
What are the key properties of 4-chloro-N-(3,5-ditert-butylphenyl)-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-(3,5-ditert-butylphenyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 447.95 g/mol, XLogP of 6.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3,5-ditert-butylphenyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 2241228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).