4-chloro-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide

C20H18ClN5O2S2 — CID 50823451

IUPAC4-chloro-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide
SMILESCCCc1cc(Sc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)n2ncnc2n1
InChIInChI=1S/C20H18ClN5O2S2/c1-2-3-16-12-19(26-20(24-16)22-13-23-26)29-17-8-6-15(7-9-17)25-30(27,28)18-10-4-14(21)5-11-18/h4-13,25H,2-3H2,1H3
InChIKeyWIULJEUJSGCORJ-UHFFFAOYSA-N
MW459.98 g/mol
LogP4.68
Rot. Bonds7

About 4-chloro-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide

4-chloro-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide (PubChem CID 50823451) has the molecular formula C20H18ClN5O2S2 and a molecular weight of 459.98 g/mol. Its IUPAC name is 4-chloro-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide
PubChem CID50823451
Molecular FormulaC20H18ClN5O2S2
Molecular Weight459.98 g/mol
Exact Mass459.06
IUPAC Name4-chloro-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide
SMILESCCCc1cc(Sc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)n2ncnc2n1
InChIInChI=1S/C20H18ClN5O2S2/c1-2-3-16-12-19(26-20(24-16)22-13-23-26)29-17-8-6-15(7-9-17)25-30(27,28)18-10-4-14(21)5-11-18/h4-13,25H,2-3H2,1H3
InChIKeyWIULJEUJSGCORJ-UHFFFAOYSA-N
XLogP4.68
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide (CID 50823451) is 4-chloro-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide is CCCc1cc(Sc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)n2ncnc2n1.
What is the InChIKey of 4-chloro-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide?
The InChIKey is WIULJEUJSGCORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O2S2/c1-2-3-16-12-19(26-20(24-16)22-13-23-26)29-17-8-6-15(7-9-17)25-30(27,28)18-10-4-14(21)5-11-18/h4-13,25H,2-3H2,1H3.
What are the key properties of 4-chloro-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide?
4-chloro-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide has a molecular weight of 459.98 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 50823451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).