N-[(1R)-1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide

C18H18ClF3N6O2S — CID 85469890

IUPACN-[(1R)-1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide
SMILESC[C@@H](NS(C)(=O)=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C18H18ClF3N6O2S/c1-9(28-31(2,29)30)10-3-5-11(6-4-10)15-13(18(20,21)22)7-12(8-14(15)19)24-17-25-16(23)26-27-17/h3-9,28H,1-2H3,(H4,23,24,25,26,27)/t9-/m1/s1
InChIKeyDUKNBHIUYLTVSS-SECBINFHSA-N
MW474.90 g/mol
LogP4.08
Rot. Bonds6

About N-[(1R)-1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide

N-[(1R)-1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide (PubChem CID 85469890) has the molecular formula C18H18ClF3N6O2S and a molecular weight of 474.90 g/mol. Its IUPAC name is N-[(1R)-1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide
PubChem CID85469890
Molecular FormulaC18H18ClF3N6O2S
Molecular Weight474.90 g/mol
Exact Mass474.09
IUPAC NameN-[(1R)-1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide
SMILESC[C@@H](NS(C)(=O)=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C18H18ClF3N6O2S/c1-9(28-31(2,29)30)10-3-5-11(6-4-10)15-13(18(20,21)22)7-12(8-14(15)19)24-17-25-16(23)26-27-17/h3-9,28H,1-2H3,(H4,23,24,25,26,27)/t9-/m1/s1
InChIKeyDUKNBHIUYLTVSS-SECBINFHSA-N
XLogP4.08
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide?
The IUPAC name of N-[(1R)-1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide (CID 85469890) is N-[(1R)-1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[(1R)-1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide?
The canonical SMILES for N-[(1R)-1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide is C[C@@H](NS(C)(=O)=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1.
What is the InChIKey of N-[(1R)-1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide?
The InChIKey is DUKNBHIUYLTVSS-SECBINFHSA-N. The full InChI is InChI=1S/C18H18ClF3N6O2S/c1-9(28-31(2,29)30)10-3-5-11(6-4-10)15-13(18(20,21)22)7-12(8-14(15)19)24-17-25-16(23)26-27-17/h3-9,28H,1-2H3,(H4,23,24,25,26,27)/t9-/m1/s1.
What are the key properties of N-[(1R)-1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide?
N-[(1R)-1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide has a molecular weight of 474.90 g/mol, XLogP of 4.08, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 85469890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).