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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Related Compounds

1-[(2,4-dichlorophenyl)methyl]-N-(3,4-difluorophenyl)indazole-3-carboxamide
CID 11704695
1-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)sulfonylindazole-3-carboxamide
CID 166984921
N-(2,4-dichlorophenyl)sulfonyl-1-[[4-(difluoromethoxy)phenyl]methyl]indazole-3-carboxamide
CID 166984504
1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carbohydrazide
CID 66889166
1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide
CID 11537039
1-[(2-chloro-4-prop-1-ynylphenyl)methyl]indazole-3-carboxylic acid
CID 11602268
1-[(4-chlorophenyl)methyl]-N-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonyl]indazole-3-carboxamide
CID 166984898
1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
CID 58796837
1-[(3,4-dichlorophenyl)methyl]-N-(4-nitrophenyl)sulfonylindazole-3-carboxamide
CID 175040525
2-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]prop-2-enoic acid
CID 67610724
1-[(2,4-dichlorophenyl)methyl]-N-[(2S,4S)-1-hydroxy-4-methylhexan-2-yl]indazole-3-carboxamide
CID 146222514
N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide
CID 163384535

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).