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

C20H15ClF3N5O3S — CID 57377969

IUPACN-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzenesulfonamide
SMILESCC(O)(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2nnc3ncccc32)cc1)C(F)(F)F
InChIInChI=1S/C20H15ClF3N5O3S/c1-19(30,20(22,23)24)12-4-7-14(8-5-12)33(31,32)27-15-9-6-13(21)11-17(15)29-16-3-2-10-25-18(16)26-28-29/h2-11,27,30H,1H3
InChIKeyKEGMQLAENYBREN-UHFFFAOYSA-N
MW497.89 g/mol
LogP4.04
Rot. Bonds5

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

N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzenesulfonamide (PubChem CID 57377969) has the molecular formula C20H15ClF3N5O3S and a molecular weight of 497.89 g/mol. Its IUPAC name is N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzenesulfonamide
PubChem CID57377969
Molecular FormulaC20H15ClF3N5O3S
Molecular Weight497.89 g/mol
Exact Mass497.05
IUPAC NameN-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzenesulfonamide
SMILESCC(O)(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2nnc3ncccc32)cc1)C(F)(F)F
InChIInChI=1S/C20H15ClF3N5O3S/c1-19(30,20(22,23)24)12-4-7-14(8-5-12)33(31,32)27-15-9-6-13(21)11-17(15)29-16-3-2-10-25-18(16)26-28-29/h2-11,27,30H,1H3
InChIKeyKEGMQLAENYBREN-UHFFFAOYSA-N
XLogP4.04
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.89
LogP ≤ 54.04
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-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzenesulfonamide?
The IUPAC name of N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzenesulfonamide (CID 57377969) is N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzenesulfonamide is CC(O)(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2nnc3ncccc32)cc1)C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzenesulfonamide?
The InChIKey is KEGMQLAENYBREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5O3S/c1-19(30,20(22,23)24)12-4-7-14(8-5-12)33(31,32)27-15-9-6-13(21)11-17(15)29-16-3-2-10-25-18(16)26-28-29/h2-11,27,30H,1H3.
What are the key properties of N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzenesulfonamide?
N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzenesulfonamide has a molecular weight of 497.89 g/mol, XLogP of 4.04, 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-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 57377969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).