N-[2-(4-tert-butylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide

C24H21F6NO5S2 — CID 51353464

IUPACN-[2-(4-tert-butylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C24H21F6NO5S2/c1-22(2,3)17-7-11-19(12-8-17)37(32,33)21-14-16(6-13-20(21)31-38(34,35)24(28,29)30)15-4-9-18(10-5-15)36-23(25,26)27/h4-14,31H,1-3H3
InChIKeyHCCNHQLYPSVGJM-UHFFFAOYSA-N
MW581.56 g/mol
LogP6.64
Rot. Bonds6

About N-[2-(4-tert-butylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[2-(4-tert-butylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 51353464) has the molecular formula C24H21F6NO5S2 and a molecular weight of 581.56 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID51353464
Molecular FormulaC24H21F6NO5S2
Molecular Weight581.56 g/mol
Exact Mass581.08
IUPAC NameN-[2-(4-tert-butylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C24H21F6NO5S2/c1-22(2,3)17-7-11-19(12-8-17)37(32,33)21-14-16(6-13-20(21)31-38(34,35)24(28,29)30)15-4-9-18(10-5-15)36-23(25,26)27/h4-14,31H,1-3H3
InChIKeyHCCNHQLYPSVGJM-UHFFFAOYSA-N
XLogP6.64
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.56
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-4-[4-(trifluoromethoxy)phenyl]sulfonylaniline
CID 22358258
3-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenyl]phenol
CID 58008384
N-[(Z)-2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethoxy)aniline
CID 51419330
N-[2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethoxy)aniline
CID 5107933
3-(4-tert-butylphenyl)-5-(trifluoromethoxy)phenol
CID 53222073
[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenyl]methanol
CID 58007706
methyl 2-(4-tert-butyl-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]anilino)-2-oxoacetate
CID 59820866
N-(4-hydroxybutyl)-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 11509340
[4-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]phenyl]phenyl]oxidanium
CID 143174606
2-tert-butyl-5-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]-3-sulfophenyl]benzenesulfonic acid
CID 89065484
methyl 2-nitro-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 134635343
N-(4-iodo-2-methylphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 5092333

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-(4-tert-butylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 51353464) is N-[2-(4-tert-butylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-(4-tert-butylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-(4-tert-butylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[2-(4-tert-butylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is HCCNHQLYPSVGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F6NO5S2/c1-22(2,3)17-7-11-19(12-8-17)37(32,33)21-14-16(6-13-20(21)31-38(34,35)24(28,29)30)15-4-9-18(10-5-15)36-23(25,26)27/h4-14,31H,1-3H3.
What are the key properties of N-[2-(4-tert-butylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-(4-tert-butylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 581.56 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 51353464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).