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

C21H17ClF3N5O2S — CID 163709127

IUPACN-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide
SMILESCC(C)(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2nnc3ncccc32)cc1)C(F)(F)F
InChIInChI=1S/C21H17ClF3N5O2S/c1-20(2,21(23,24)25)13-5-8-15(9-6-13)33(31,32)28-16-10-7-14(22)12-18(16)30-17-4-3-11-26-19(17)27-29-30/h3-12,28H,1-2H3
InChIKeyKHRGNONUUUVNML-UHFFFAOYSA-N
MW495.91 g/mol
LogP5.11
Rot. Bonds5

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

N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide (PubChem CID 163709127) has the molecular formula C21H17ClF3N5O2S and a molecular weight of 495.91 g/mol. Its IUPAC name is N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide
PubChem CID163709127
Molecular FormulaC21H17ClF3N5O2S
Molecular Weight495.91 g/mol
Exact Mass495.07
IUPAC NameN-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide
SMILESCC(C)(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2nnc3ncccc32)cc1)C(F)(F)F
InChIInChI=1S/C21H17ClF3N5O2S/c1-20(2,21(23,24)25)13-5-8-15(9-6-13)33(31,32)28-16-10-7-14(22)12-18(16)30-17-4-3-11-26-19(17)27-29-30/h3-12,28H,1-2H3
InChIKeyKHRGNONUUUVNML-UHFFFAOYSA-N
XLogP5.11
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.91
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 44125256
CID 44125256
CID 71537263
CID 71537263
CID 71537544
CID 71537544
CID 71538952
CID 71538952
CID 71538955
CID 71538955
CID 1430426
CID 1430426
CID 44530409
CID 44530409
CID 53387410
CID 53387410
CID 53387575
CID 53387575
CID 134135057
CID 134135057
CID 134138026
CID 134138026
CID 134141075
CID 134141075

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-methylpropan-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-methylpropan-2-yl)benzenesulfonamide (CID 163709127) is N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1,1,1-trifluoro-2-methylpropan-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-methylpropan-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-methylpropan-2-yl)benzenesulfonamide is CC(C)(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-methylpropan-2-yl)benzenesulfonamide?
The InChIKey is KHRGNONUUUVNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5O2S/c1-20(2,21(23,24)25)13-5-8-15(9-6-13)33(31,32)28-16-10-7-14(22)12-18(16)30-17-4-3-11-26-19(17)27-29-30/h3-12,28H,1-2H3.
What are the key properties of N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide?
N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide has a molecular weight of 495.91 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 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-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 163709127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).