4-chloro-N-[(1S)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide

C21H19ClN4O2S2 — CID 27715059

IUPAC4-chloro-N-[(1S)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H](CCSc1nnc2ccccn12)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN4O2S2/c22-17-9-11-18(12-10-17)30(27,28)25-19(16-6-2-1-3-7-16)13-15-29-21-24-23-20-8-4-5-14-26(20)21/h1-12,14,19,25H,13,15H2/t19-/m0/s1
InChIKeyMUUJVOOTVLYHTB-IBGZPJMESA-N
MW459.00 g/mol
LogP4.58
Rot. Bonds8

About 4-chloro-N-[(1S)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide

4-chloro-N-[(1S)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide (PubChem CID 27715059) has the molecular formula C21H19ClN4O2S2 and a molecular weight of 459.00 g/mol. Its IUPAC name is 4-chloro-N-[(1S)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(1S)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide
PubChem CID27715059
Molecular FormulaC21H19ClN4O2S2
Molecular Weight459.00 g/mol
Exact Mass458.06
IUPAC Name4-chloro-N-[(1S)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H](CCSc1nnc2ccccn12)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN4O2S2/c22-17-9-11-18(12-10-17)30(27,28)25-19(16-6-2-1-3-7-16)13-15-29-21-24-23-20-8-4-5-14-26(20)21/h1-12,14,19,25H,13,15H2/t19-/m0/s1
InChIKeyMUUJVOOTVLYHTB-IBGZPJMESA-N
XLogP4.58
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.00
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-N-[(1R)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide
CID 39967175
4-chloro-N-[(1S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-phenylpropyl]benzenesulfonamide
CID 27694961
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 24629918
4-chloro-N-[3-(3-cyano-1,2,4-triazol-1-yl)-1-phenylpropyl]benzenesulfonamide
CID 46697024
2,5-dichloro-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzenesulfonamide
CID 51722172
N-[3-(1-cyclopropylimidazol-2-yl)sulfanyl-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 55508857
2-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanenitrile
CID 63054977
methyl 3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate
CID 15627151
N-[1-(4-chlorophenyl)-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 102575603
2-(propylamino)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanenitrile
CID 63054624
N-(3-methyl-1-phenylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 43028451
4-methyl-N-[1-phenyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]benzenesulfonamide
CID 18130922

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(1S)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide (CID 27715059) is 4-chloro-N-[(1S)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(1S)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(1S)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide is O=S(=O)(N[C@@H](CCSc1nnc2ccccn12)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(1S)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide?
The InChIKey is MUUJVOOTVLYHTB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19ClN4O2S2/c22-17-9-11-18(12-10-17)30(27,28)25-19(16-6-2-1-3-7-16)13-15-29-21-24-23-20-8-4-5-14-26(20)21/h1-12,14,19,25H,13,15H2/t19-/m0/s1.
What are the key properties of 4-chloro-N-[(1S)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide?
4-chloro-N-[(1S)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide has a molecular weight of 459.00 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S)-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]benzenesulfonamide is sourced from PubChem (CID 27715059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).