3-[3-[3-[(4-chlorophenyl)methyl]triazol-4-yl]-4-[4-(difluoromethyl)-2-methylimidazol-1-yl]phenyl]-N-methylbenzenesulfonamide

C27H23ClF2N6O2S — CID 90447248

IUPAC3-[3-[3-[(4-chlorophenyl)methyl]triazol-4-yl]-4-[4-(difluoromethyl)-2-methylimidazol-1-yl]phenyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(F)F)nc3C)c(-c3cnnn3Cc3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C27H23ClF2N6O2S/c1-17-33-24(27(29)30)16-35(17)25-11-8-20(19-4-3-5-22(12-19)39(37,38)31-2)13-23(25)26-14-32-34-36(26)15-18-6-9-21(28)10-7-18/h3-14,16,27,31H,15H2,1-2H3
InChIKeyKHUZXKCOJJZEFM-UHFFFAOYSA-N
MW569.04 g/mol
LogP5.65
Rot. Bonds8

About 3-[3-[3-[(4-chlorophenyl)methyl]triazol-4-yl]-4-[4-(difluoromethyl)-2-methylimidazol-1-yl]phenyl]-N-methylbenzenesulfonamide

3-[3-[3-[(4-chlorophenyl)methyl]triazol-4-yl]-4-[4-(difluoromethyl)-2-methylimidazol-1-yl]phenyl]-N-methylbenzenesulfonamide (PubChem CID 90447248) has the molecular formula C27H23ClF2N6O2S and a molecular weight of 569.04 g/mol. Its IUPAC name is 3-[3-[3-[(4-chlorophenyl)methyl]triazol-4-yl]-4-[4-(difluoromethyl)-2-methylimidazol-1-yl]phenyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[3-[3-[(4-chlorophenyl)methyl]triazol-4-yl]-4-[4-(difluoromethyl)-2-methylimidazol-1-yl]phenyl]-N-methylbenzenesulfonamide
PubChem CID90447248
Molecular FormulaC27H23ClF2N6O2S
Molecular Weight569.04 g/mol
Exact Mass568.13
IUPAC Name3-[3-[3-[(4-chlorophenyl)methyl]triazol-4-yl]-4-[4-(difluoromethyl)-2-methylimidazol-1-yl]phenyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(F)F)nc3C)c(-c3cnnn3Cc3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C27H23ClF2N6O2S/c1-17-33-24(27(29)30)16-35(17)25-11-8-20(19-4-3-5-22(12-19)39(37,38)31-2)13-23(25)26-14-32-34-36(26)15-18-6-9-21(28)10-7-18/h3-14,16,27,31H,15H2,1-2H3
InChIKeyKHUZXKCOJJZEFM-UHFFFAOYSA-N
XLogP5.65
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.04
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(4-chlorophenyl)methyl]-1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazole
CID 90446963
1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethyl)phenyl]triazole
CID 122616833
[4-[[5-(3,4-difluorophenyl)triazol-1-yl]methyl]phenyl]methanamine
CID 82222603
5-(4-methoxyphenyl)-1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazole
CID 90447108
2-[3-[3-[5-(4-chlorobenzoyl)triazol-1-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]phenyl]-2-methylpropanamide
CID 122627737
3-[[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]methyl]-N-methylbenzenesulfonamide
CID 86884435
3-(8-chloro-2-oxo-1,5-dihydropyrido[3,2-b]indol-4-yl)-N-methylbenzenesulfonamide
CID 118156227
5-(3-chloro-5-fluorophenyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
CID 90447528
3-[4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-methylbenzenesulfonamide
CID 86276028
5-[6-(difluoromethoxy)-3-pyridinyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
CID 90447140
N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzenesulfonamide
CID 22201790
2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]-1,3-oxazole
CID 90447076

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[(4-chlorophenyl)methyl]triazol-4-yl]-4-[4-(difluoromethyl)-2-methylimidazol-1-yl]phenyl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[3-[3-[(4-chlorophenyl)methyl]triazol-4-yl]-4-[4-(difluoromethyl)-2-methylimidazol-1-yl]phenyl]-N-methylbenzenesulfonamide (CID 90447248) is 3-[3-[3-[(4-chlorophenyl)methyl]triazol-4-yl]-4-[4-(difluoromethyl)-2-methylimidazol-1-yl]phenyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[3-[3-[(4-chlorophenyl)methyl]triazol-4-yl]-4-[4-(difluoromethyl)-2-methylimidazol-1-yl]phenyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[3-[3-[(4-chlorophenyl)methyl]triazol-4-yl]-4-[4-(difluoromethyl)-2-methylimidazol-1-yl]phenyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(F)F)nc3C)c(-c3cnnn3Cc3ccc(Cl)cc3)c2)c1.
What is the InChIKey of 3-[3-[3-[(4-chlorophenyl)methyl]triazol-4-yl]-4-[4-(difluoromethyl)-2-methylimidazol-1-yl]phenyl]-N-methylbenzenesulfonamide?
The InChIKey is KHUZXKCOJJZEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N6O2S/c1-17-33-24(27(29)30)16-35(17)25-11-8-20(19-4-3-5-22(12-19)39(37,38)31-2)13-23(25)26-14-32-34-36(26)15-18-6-9-21(28)10-7-18/h3-14,16,27,31H,15H2,1-2H3.
What are the key properties of 3-[3-[3-[(4-chlorophenyl)methyl]triazol-4-yl]-4-[4-(difluoromethyl)-2-methylimidazol-1-yl]phenyl]-N-methylbenzenesulfonamide?
3-[3-[3-[(4-chlorophenyl)methyl]triazol-4-yl]-4-[4-(difluoromethyl)-2-methylimidazol-1-yl]phenyl]-N-methylbenzenesulfonamide has a molecular weight of 569.04 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[(4-chlorophenyl)methyl]triazol-4-yl]-4-[4-(difluoromethyl)-2-methylimidazol-1-yl]phenyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 90447248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).