N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3-fluorophenyl]methanesulfonamide

C15H13Cl2FN6O2S — CID 85469946

IUPACN-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3-fluorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)c(F)c1
InChIInChI=1S/C15H13Cl2FN6O2S/c1-27(25,26)24-7-2-3-9(12(18)6-7)13-10(16)4-8(5-11(13)17)20-15-21-14(19)22-23-15/h2-6,24H,1H3,(H4,19,20,21,22,23)
InChIKeyGMXSSYKGAZXXGU-UHFFFAOYSA-N
MW431.28 g/mol
LogP3.61
Rot. Bonds5

About N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3-fluorophenyl]methanesulfonamide

N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3-fluorophenyl]methanesulfonamide (PubChem CID 85469946) has the molecular formula C15H13Cl2FN6O2S and a molecular weight of 431.28 g/mol. Its IUPAC name is N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3-fluorophenyl]methanesulfonamide
PubChem CID85469946
Molecular FormulaC15H13Cl2FN6O2S
Molecular Weight431.28 g/mol
Exact Mass430.02
IUPAC NameN-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3-fluorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)c(F)c1
InChIInChI=1S/C15H13Cl2FN6O2S/c1-27(25,26)24-7-2-3-9(12(18)6-7)13-10(16)4-8(5-11(13)17)20-15-21-14(19)22-23-15/h2-6,24H,1H3,(H4,19,20,21,22,23)
InChIKeyGMXSSYKGAZXXGU-UHFFFAOYSA-N
XLogP3.61
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3-fluorophenyl]methanesulfonamide (CID 85469946) is N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3-fluorophenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)c(F)c1.
What is the InChIKey of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3-fluorophenyl]methanesulfonamide?
The InChIKey is GMXSSYKGAZXXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2FN6O2S/c1-27(25,26)24-7-2-3-9(12(18)6-7)13-10(16)4-8(5-11(13)17)20-15-21-14(19)22-23-15/h2-6,24H,1H3,(H4,19,20,21,22,23).
What are the key properties of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3-fluorophenyl]methanesulfonamide?
N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3-fluorophenyl]methanesulfonamide has a molecular weight of 431.28 g/mol, XLogP of 3.61, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 85469946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).