N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)benzenesulfonamide

C21H17ClF3N5O3S — CID 57378301

IUPACN-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2nnc3ncccc32)cc1C(F)(F)F
InChIInChI=1S/C21H17ClF3N5O3S/c1-20(2,31)14-7-6-13(11-15(14)21(23,24)25)34(32,33)28-16-8-5-12(22)10-18(16)30-17-4-3-9-26-19(17)27-29-30/h3-11,28,31H,1-2H3
InChIKeyLRIUFDWFKBYSQK-UHFFFAOYSA-N
MW511.91 g/mol
LogP4.52
Rot. Bonds5

About N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)benzenesulfonamide

N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 57378301) has the molecular formula C21H17ClF3N5O3S and a molecular weight of 511.91 g/mol. Its IUPAC name is N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID57378301
Molecular FormulaC21H17ClF3N5O3S
Molecular Weight511.91 g/mol
Exact Mass511.07
IUPAC NameN-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2nnc3ncccc32)cc1C(F)(F)F
InChIInChI=1S/C21H17ClF3N5O3S/c1-20(2,31)14-7-6-13(11-15(14)21(23,24)25)34(32,33)28-16-8-5-12(22)10-18(16)30-17-4-3-9-26-19(17)27-29-30/h3-11,28,31H,1-2H3
InChIKeyLRIUFDWFKBYSQK-UHFFFAOYSA-N
XLogP4.52
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.91
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)benzenesulfonamide (CID 57378301) is N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)benzenesulfonamide is CC(C)(O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2nnc3ncccc32)cc1C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LRIUFDWFKBYSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5O3S/c1-20(2,31)14-7-6-13(11-15(14)21(23,24)25)34(32,33)28-16-8-5-12(22)10-18(16)30-17-4-3-9-26-19(17)27-29-30/h3-11,28,31H,1-2H3.
What are the key properties of N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)benzenesulfonamide?
N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 511.91 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 57378301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).