4-tert-butyl-N-[3-chloro-2-quinolin-5-yl-4-(trifluoromethoxy)phenyl]benzenesulfonamide

C26H22ClF3N2O3S — CID 174819874

IUPAC4-tert-butyl-N-[3-chloro-2-quinolin-5-yl-4-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)c(Cl)c2-c2cccc3ncccc23)cc1
InChIInChI=1S/C26H22ClF3N2O3S/c1-25(2,3)16-9-11-17(12-10-16)36(33,34)32-21-13-14-22(35-26(28,29)30)24(27)23(21)19-6-4-8-20-18(19)7-5-15-31-20/h4-15,32H,1-3H3
InChIKeyHTCLOWKHEYOGMG-UHFFFAOYSA-N
MW534.99 g/mol
LogP7.55
Rot. Bonds5

About 4-tert-butyl-N-[3-chloro-2-quinolin-5-yl-4-(trifluoromethoxy)phenyl]benzenesulfonamide

4-tert-butyl-N-[3-chloro-2-quinolin-5-yl-4-(trifluoromethoxy)phenyl]benzenesulfonamide (PubChem CID 174819874) has the molecular formula C26H22ClF3N2O3S and a molecular weight of 534.99 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-chloro-2-quinolin-5-yl-4-(trifluoromethoxy)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-chloro-2-quinolin-5-yl-4-(trifluoromethoxy)phenyl]benzenesulfonamide
PubChem CID174819874
Molecular FormulaC26H22ClF3N2O3S
Molecular Weight534.99 g/mol
Exact Mass534.10
IUPAC Name4-tert-butyl-N-[3-chloro-2-quinolin-5-yl-4-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)c(Cl)c2-c2cccc3ncccc23)cc1
InChIInChI=1S/C26H22ClF3N2O3S/c1-25(2,3)16-9-11-17(12-10-16)36(33,34)32-21-13-14-22(35-26(28,29)30)24(27)23(21)19-6-4-8-20-18(19)7-5-15-31-20/h4-15,32H,1-3H3
InChIKeyHTCLOWKHEYOGMG-UHFFFAOYSA-N
XLogP7.55
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.99
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-chloro-2-quinolin-5-yl-4-(trifluoromethoxy)phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[3-chloro-2-quinolin-5-yl-4-(trifluoromethoxy)phenyl]benzenesulfonamide (CID 174819874) is 4-tert-butyl-N-[3-chloro-2-quinolin-5-yl-4-(trifluoromethoxy)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[3-chloro-2-quinolin-5-yl-4-(trifluoromethoxy)phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[3-chloro-2-quinolin-5-yl-4-(trifluoromethoxy)phenyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)c(Cl)c2-c2cccc3ncccc23)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-chloro-2-quinolin-5-yl-4-(trifluoromethoxy)phenyl]benzenesulfonamide?
The InChIKey is HTCLOWKHEYOGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N2O3S/c1-25(2,3)16-9-11-17(12-10-16)36(33,34)32-21-13-14-22(35-26(28,29)30)24(27)23(21)19-6-4-8-20-18(19)7-5-15-31-20/h4-15,32H,1-3H3.
What are the key properties of 4-tert-butyl-N-[3-chloro-2-quinolin-5-yl-4-(trifluoromethoxy)phenyl]benzenesulfonamide?
4-tert-butyl-N-[3-chloro-2-quinolin-5-yl-4-(trifluoromethoxy)phenyl]benzenesulfonamide has a molecular weight of 534.99 g/mol, XLogP of 7.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-chloro-2-quinolin-5-yl-4-(trifluoromethoxy)phenyl]benzenesulfonamide is sourced from PubChem (CID 174819874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).