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

C16H16ClFN6O2S — CID 85469997

IUPAC4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-fluorophenyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChIInChI=1S/C16H16ClFN6O2S/c1-24(2)27(25,26)11-5-3-9(4-6-11)14-12(17)7-10(8-13(14)18)20-16-21-15(19)22-23-16/h3-8H,1-2H3,(H4,19,20,21,22,23)
InChIKeyUCCDSNSLZSFUEW-UHFFFAOYSA-N
MW410.86 g/mol
LogP2.84
Rot. Bonds5

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

4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-fluorophenyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 85469997) has the molecular formula C16H16ClFN6O2S and a molecular weight of 410.86 g/mol. Its IUPAC name is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-fluorophenyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-fluorophenyl]-N,N-dimethylbenzenesulfonamide
PubChem CID85469997
Molecular FormulaC16H16ClFN6O2S
Molecular Weight410.86 g/mol
Exact Mass410.07
IUPAC Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-fluorophenyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChIInChI=1S/C16H16ClFN6O2S/c1-24(2)27(25,26)11-5-3-9(4-6-11)14-12(17)7-10(8-13(14)18)20-16-21-15(19)22-23-16/h3-8H,1-2H3,(H4,19,20,21,22,23)
InChIKeyUCCDSNSLZSFUEW-UHFFFAOYSA-N
XLogP2.84
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-fluorophenyl]-N,N-dimethylbenzenesulfonamide with MolForge

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Related Compounds

4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzenesulfonamide
CID 90391408
3-N-[3,5-dichloro-4-[4-(dimethylaminosulfanyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 134470629
4-(4-amino-2-chloro-6-fluorophenyl)-N,N-dimethylbenzenesulfonamide
CID 163818062
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzenesulfonic acid
CID 118624843
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide
CID 85470227
3-N-[3-chloro-4-(4-cyclopropylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118625103
3-N-[3,5-dichloro-4-(3,4-dichlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 85470402
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzonitrile
CID 85470335
3-N-[3-chloro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 141413826
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
CID 118625095
3-N-[3-fluoro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632506
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfinate
CID 118632574

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-fluorophenyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-fluorophenyl]-N,N-dimethylbenzenesulfonamide (CID 85469997) is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-fluorophenyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-fluorophenyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-fluorophenyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1.
What is the InChIKey of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-fluorophenyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is UCCDSNSLZSFUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN6O2S/c1-24(2)27(25,26)11-5-3-9(4-6-11)14-12(17)7-10(8-13(14)18)20-16-21-15(19)22-23-16/h3-8H,1-2H3,(H4,19,20,21,22,23).
What are the key properties of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-fluorophenyl]-N,N-dimethylbenzenesulfonamide?
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-fluorophenyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 410.86 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-fluorophenyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 85469997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).