5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-2-sulfonamide

C18H16ClF6N7O2S — CID 85472393

IUPAC5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-2-sulfonamide
SMILESCC(C)(NS(=O)(=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cn1)C(F)(F)F
InChIInChI=1S/C18H16ClF6N7O2S/c1-16(2,18(23,24)25)32-35(33,34)12-4-3-8(7-27-12)13-10(17(20,21)22)5-9(6-11(13)19)28-15-29-14(26)30-31-15/h3-7,32H,1-2H3,(H4,26,28,29,30,31)
InChIKeyFVYBHSULJHBHNY-UHFFFAOYSA-N
MW543.88 g/mol
LogP4.48
Rot. Bonds6

About 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-2-sulfonamide

5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-2-sulfonamide (PubChem CID 85472393) has the molecular formula C18H16ClF6N7O2S and a molecular weight of 543.88 g/mol. Its IUPAC name is 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-2-sulfonamide.

Molecular Properties

Compound Name5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-2-sulfonamide
PubChem CID85472393
Molecular FormulaC18H16ClF6N7O2S
Molecular Weight543.88 g/mol
Exact Mass543.07
IUPAC Name5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-2-sulfonamide
SMILESCC(C)(NS(=O)(=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cn1)C(F)(F)F
InChIInChI=1S/C18H16ClF6N7O2S/c1-16(2,18(23,24)25)32-35(33,34)12-4-3-8(7-27-12)13-10(17(20,21)22)5-9(6-11(13)19)28-15-29-14(26)30-31-15/h3-7,32H,1-2H3,(H4,26,28,29,30,31)
InChIKeyFVYBHSULJHBHNY-UHFFFAOYSA-N
XLogP4.48
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.88
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-2-sulfonamide with MolForge

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Related Compounds

4'-(5-Amino-1H-[1,2,4]triazol-3-ylamino)-6'-chloro-2'-trifluoromethyl-biphenyl-4-sulfonic acid tert-butyl-(2,2,2-trifluoro-ethyl)-amide
CID 118624972
N3-(2-chloro-4'-(4,4-difluoropiperidin-1-ylsulfonyl)-6-(trifluoromethyl)biphenyl-4-yl)-1H-1,2,4-triazole-3,5-diamine
CID 118625104
N*3*-{3-chloro-4-[6-(propane-2-sulfonyl)-pyridin-3-yl]-5-trifluoromethyl-phenyl}-1H-[1,2,4]triazole-3,5-diamine
CID 85472263
5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butylpyridine-2-sulfonamide
CID 85472264
N-(1-adamantyl)-5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide
CID 85472394
3-N-[3-chloro-4-(6-propylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 90390945
4-[4-(5-amino-1H-[1,2,4]triazol-3-ylamino)-2-chloro-6-trifluoromethyl-phenyl]-pyridine-2-sulfonic acid adamantan-1-ylamide
CID 90391365
5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfonic acid
CID 90391490
5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfinate
CID 90398649
5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-methyl-6-(trifluoromethyl)phenyl]-N-tert-butylpyridine-2-sulfonamide
CID 129044128
1-(1-Aminoethenylamino)-2-[4-[6-(tert-butylsulfamoyl)-3-pyridinyl]-3-chloro-5-(trifluoromethyl)phenyl]guanidine
CID 129044137
3-N-[4-[6-(tert-butylamino)sulfanyl-3-pyridinyl]-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 129044208

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-2-sulfonamide?
The IUPAC name of 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-2-sulfonamide (CID 85472393) is 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-2-sulfonamide.
What is the SMILES notation for 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-2-sulfonamide?
The canonical SMILES for 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-2-sulfonamide is CC(C)(NS(=O)(=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cn1)C(F)(F)F.
What is the InChIKey of 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-2-sulfonamide?
The InChIKey is FVYBHSULJHBHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF6N7O2S/c1-16(2,18(23,24)25)32-35(33,34)12-4-3-8(7-27-12)13-10(17(20,21)22)5-9(6-11(13)19)28-15-29-14(26)30-31-15/h3-7,32H,1-2H3,(H4,26,28,29,30,31).
What are the key properties of 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-2-sulfonamide?
5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-2-sulfonamide has a molecular weight of 543.88 g/mol, XLogP of 4.48, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-2-sulfonamide is sourced from PubChem (CID 85472393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).