N-(2-chloro-4-sulfamoylphenyl)-2-[[5-(trifluoromethyl)-4-(2,4,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H20ClF3N6O3S2 — CID 71592027

IUPACN-(2-chloro-4-sulfamoylphenyl)-2-[[5-(trifluoromethyl)-4-(2,4,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(C)c2ccc(C)c(-n3c(SCC(=O)Nc4ccc(S(N)(=O)=O)cc4Cl)nnc3C(F)(F)F)c2n1
InChIInChI=1S/C23H20ClF3N6O3S2/c1-11-4-6-15-12(2)8-13(3)29-19(15)20(11)33-21(23(25,26)27)31-32-22(33)37-10-18(34)30-17-7-5-14(9-16(17)24)38(28,35)36/h4-9H,10H2,1-3H3,(H,30,34)(H2,28,35,36)
InChIKeyAFHOJVANBNXLLF-UHFFFAOYSA-N
MW585.03 g/mol
LogP4.79
Rot. Bonds6

About N-(2-chloro-4-sulfamoylphenyl)-2-[[5-(trifluoromethyl)-4-(2,4,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-chloro-4-sulfamoylphenyl)-2-[[5-(trifluoromethyl)-4-(2,4,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 71592027) has the molecular formula C23H20ClF3N6O3S2 and a molecular weight of 585.03 g/mol. Its IUPAC name is N-(2-chloro-4-sulfamoylphenyl)-2-[[5-(trifluoromethyl)-4-(2,4,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-sulfamoylphenyl)-2-[[5-(trifluoromethyl)-4-(2,4,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID71592027
Molecular FormulaC23H20ClF3N6O3S2
Molecular Weight585.03 g/mol
Exact Mass584.07
IUPAC NameN-(2-chloro-4-sulfamoylphenyl)-2-[[5-(trifluoromethyl)-4-(2,4,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(C)c2ccc(C)c(-n3c(SCC(=O)Nc4ccc(S(N)(=O)=O)cc4Cl)nnc3C(F)(F)F)c2n1
InChIInChI=1S/C23H20ClF3N6O3S2/c1-11-4-6-15-12(2)8-13(3)29-19(15)20(11)33-21(23(25,26)27)31-32-22(33)37-10-18(34)30-17-7-5-14(9-16(17)24)38(28,35)36/h4-9H,10H2,1-3H3,(H,30,34)(H2,28,35,36)
InChIKeyAFHOJVANBNXLLF-UHFFFAOYSA-N
XLogP4.79
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.03
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-chloro-4-sulfamoylphenyl)-2-[[5-methyl-4-(2,4,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 71592063
2-[[5-(difluoromethyl)-4-(2,5,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 16728208
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 7845600
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
CID 7845335
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 29169398
N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 31613124
2-tert-butylsulfanyl-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 61132847
tert-butyl N-[3-(2-chloro-4-sulfamoylanilino)-3-oxopropyl]carbamate
CID 10667340
N-(2-chloro-4-sulfamoylphenyl)-2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16728210
N-(2-chloro-4-sulfamoylphenyl)pentanamide
CID 43134096
N-(2,6-dichloro-3-methylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 7558826
N-(2-chloro-4-methylphenyl)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 4551930

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-sulfamoylphenyl)-2-[[5-(trifluoromethyl)-4-(2,4,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-4-sulfamoylphenyl)-2-[[5-(trifluoromethyl)-4-(2,4,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 71592027) is N-(2-chloro-4-sulfamoylphenyl)-2-[[5-(trifluoromethyl)-4-(2,4,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-4-sulfamoylphenyl)-2-[[5-(trifluoromethyl)-4-(2,4,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-4-sulfamoylphenyl)-2-[[5-(trifluoromethyl)-4-(2,4,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cc(C)c2ccc(C)c(-n3c(SCC(=O)Nc4ccc(S(N)(=O)=O)cc4Cl)nnc3C(F)(F)F)c2n1.
What is the InChIKey of N-(2-chloro-4-sulfamoylphenyl)-2-[[5-(trifluoromethyl)-4-(2,4,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is AFHOJVANBNXLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N6O3S2/c1-11-4-6-15-12(2)8-13(3)29-19(15)20(11)33-21(23(25,26)27)31-32-22(33)37-10-18(34)30-17-7-5-14(9-16(17)24)38(28,35)36/h4-9H,10H2,1-3H3,(H,30,34)(H2,28,35,36).
What are the key properties of N-(2-chloro-4-sulfamoylphenyl)-2-[[5-(trifluoromethyl)-4-(2,4,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-chloro-4-sulfamoylphenyl)-2-[[5-(trifluoromethyl)-4-(2,4,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 585.03 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-sulfamoylphenyl)-2-[[5-(trifluoromethyl)-4-(2,4,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 71592027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).