1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(2-methylphenyl)sulfonylindazole-3-carboxamide

C23H17ClF3N3O3S — CID 166984685

IUPAC1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(2-methylphenyl)sulfonylindazole-3-carboxamide
SMILESCc1ccccc1S(=O)(=O)NC(=O)c1nn(Cc2ccc(C(F)(F)F)cc2Cl)c2ccccc12
InChIInChI=1S/C23H17ClF3N3O3S/c1-14-6-2-5-9-20(14)34(32,33)29-22(31)21-17-7-3-4-8-19(17)30(28-21)13-15-10-11-16(12-18(15)24)23(25,26)27/h2-12H,13H2,1H3,(H,29,31)
InChIKeyKNQHWOAKQFVUKB-UHFFFAOYSA-N
MW507.92 g/mol
LogP5.18
Rot. Bonds5

About 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(2-methylphenyl)sulfonylindazole-3-carboxamide

1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(2-methylphenyl)sulfonylindazole-3-carboxamide (PubChem CID 166984685) has the molecular formula C23H17ClF3N3O3S and a molecular weight of 507.92 g/mol. Its IUPAC name is 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(2-methylphenyl)sulfonylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(2-methylphenyl)sulfonylindazole-3-carboxamide
PubChem CID166984685
Molecular FormulaC23H17ClF3N3O3S
Molecular Weight507.92 g/mol
Exact Mass507.06
IUPAC Name1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(2-methylphenyl)sulfonylindazole-3-carboxamide
SMILESCc1ccccc1S(=O)(=O)NC(=O)c1nn(Cc2ccc(C(F)(F)F)cc2Cl)c2ccccc12
InChIInChI=1S/C23H17ClF3N3O3S/c1-14-6-2-5-9-20(14)34(32,33)29-22(31)21-17-7-3-4-8-19(17)30(28-21)13-15-10-11-16(12-18(15)24)23(25,26)27/h2-12H,13H2,1H3,(H,29,31)
InChIKeyKNQHWOAKQFVUKB-UHFFFAOYSA-N
XLogP5.18
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.92
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(2-methylphenyl)sulfonylindazole-3-carboxamide?
The IUPAC name of 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(2-methylphenyl)sulfonylindazole-3-carboxamide (CID 166984685) is 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(2-methylphenyl)sulfonylindazole-3-carboxamide.
What is the SMILES notation for 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(2-methylphenyl)sulfonylindazole-3-carboxamide?
The canonical SMILES for 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(2-methylphenyl)sulfonylindazole-3-carboxamide is Cc1ccccc1S(=O)(=O)NC(=O)c1nn(Cc2ccc(C(F)(F)F)cc2Cl)c2ccccc12.
What is the InChIKey of 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(2-methylphenyl)sulfonylindazole-3-carboxamide?
The InChIKey is KNQHWOAKQFVUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O3S/c1-14-6-2-5-9-20(14)34(32,33)29-22(31)21-17-7-3-4-8-19(17)30(28-21)13-15-10-11-16(12-18(15)24)23(25,26)27/h2-12H,13H2,1H3,(H,29,31).
What are the key properties of 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(2-methylphenyl)sulfonylindazole-3-carboxamide?
1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(2-methylphenyl)sulfonylindazole-3-carboxamide has a molecular weight of 507.92 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(2-methylphenyl)sulfonylindazole-3-carboxamide is sourced from PubChem (CID 166984685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).