5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-(trifluoromethoxy)benzenesulfonamide

C21H20ClF6N5O3S — CID 158820063

IUPAC5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-(trifluoromethoxy)benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cc(-c2c(Cl)cc(Cc3nc(N)n[nH]3)cc2C(F)(F)F)ccc1OC(F)(F)F
InChIInChI=1S/C21H20ClF6N5O3S/c1-19(2,3)33-37(34,35)15-9-11(4-5-14(15)36-21(26,27)28)17-12(20(23,24)25)6-10(7-13(17)22)8-16-30-18(29)32-31-16/h4-7,9,33H,8H2,1-3H3,(H3,29,30,31,32)
InChIKeyIVTFYVKONIICHJ-UHFFFAOYSA-N
MW571.93 g/mol
LogP5.29
Rot. Bonds6

About 5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-(trifluoromethoxy)benzenesulfonamide

5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 158820063) has the molecular formula C21H20ClF6N5O3S and a molecular weight of 571.93 g/mol. Its IUPAC name is 5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID158820063
Molecular FormulaC21H20ClF6N5O3S
Molecular Weight571.93 g/mol
Exact Mass571.09
IUPAC Name5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-(trifluoromethoxy)benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cc(-c2c(Cl)cc(Cc3nc(N)n[nH]3)cc2C(F)(F)F)ccc1OC(F)(F)F
InChIInChI=1S/C21H20ClF6N5O3S/c1-19(2,3)33-37(34,35)15-9-11(4-5-14(15)36-21(26,27)28)17-12(20(23,24)25)6-10(7-13(17)22)8-16-30-18(29)32-31-16/h4-7,9,33H,8H2,1-3H3,(H3,29,30,31,32)
InChIKeyIVTFYVKONIICHJ-UHFFFAOYSA-N
XLogP5.29
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.93
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-(trifluoromethoxy)benzenesulfonamide (CID 158820063) is 5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-(trifluoromethoxy)benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1cc(-c2c(Cl)cc(Cc3nc(N)n[nH]3)cc2C(F)(F)F)ccc1OC(F)(F)F.
What is the InChIKey of 5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is IVTFYVKONIICHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF6N5O3S/c1-19(2,3)33-37(34,35)15-9-11(4-5-14(15)36-21(26,27)28)17-12(20(23,24)25)6-10(7-13(17)22)8-16-30-18(29)32-31-16/h4-7,9,33H,8H2,1-3H3,(H3,29,30,31,32).
What are the key properties of 5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-(trifluoromethoxy)benzenesulfonamide?
5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 571.93 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 158820063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).