N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)benzenesulfinamide

C21H20ClN5O2S — CID 143780491

IUPACN-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)benzenesulfinamide
SMILESCC(C)(CO)c1ccc(S(=O)Nc2ccc(Cl)cc2-n2nnc3ncccc32)cc1
InChIInChI=1S/C21H20ClN5O2S/c1-21(2,13-28)14-5-8-16(9-6-14)30(29)25-17-10-7-15(22)12-19(17)27-18-4-3-11-23-20(18)24-26-27/h3-12,25,28H,13H2,1-2H3
InChIKeyNEXXCWXOMHMJMS-UHFFFAOYSA-N
MW441.94 g/mol
LogP3.87
Rot. Bonds6

About N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)benzenesulfinamide

N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)benzenesulfinamide (PubChem CID 143780491) has the molecular formula C21H20ClN5O2S and a molecular weight of 441.94 g/mol. Its IUPAC name is N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)benzenesulfinamide.

Molecular Properties

Compound NameN-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)benzenesulfinamide
PubChem CID143780491
Molecular FormulaC21H20ClN5O2S
Molecular Weight441.94 g/mol
Exact Mass441.10
IUPAC NameN-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)benzenesulfinamide
SMILESCC(C)(CO)c1ccc(S(=O)Nc2ccc(Cl)cc2-n2nnc3ncccc32)cc1
InChIInChI=1S/C21H20ClN5O2S/c1-21(2,13-28)14-5-8-16(9-6-14)30(29)25-17-10-7-15(22)12-19(17)27-18-4-3-11-23-20(18)24-26-27/h3-12,25,28H,13H2,1-2H3
InChIKeyNEXXCWXOMHMJMS-UHFFFAOYSA-N
XLogP3.87
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-hydroxy-2-methylpropan-2-yl)benzenesulfinamide?
The IUPAC name of N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)benzenesulfinamide (CID 143780491) is N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)benzenesulfinamide.
What is the SMILES notation for N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)benzenesulfinamide?
The canonical SMILES for N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)benzenesulfinamide is CC(C)(CO)c1ccc(S(=O)Nc2ccc(Cl)cc2-n2nnc3ncccc32)cc1.
What is the InChIKey of N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)benzenesulfinamide?
The InChIKey is NEXXCWXOMHMJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2S/c1-21(2,13-28)14-5-8-16(9-6-14)30(29)25-17-10-7-15(22)12-19(17)27-18-4-3-11-23-20(18)24-26-27/h3-12,25,28H,13H2,1-2H3.
What are the key properties of N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)benzenesulfinamide?
N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)benzenesulfinamide has a molecular weight of 441.94 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-hydroxy-2-methylpropan-2-yl)benzenesulfinamide is sourced from PubChem (CID 143780491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).