5-chloro-2-methoxy-N-(5-methyl-7-oxo-2-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide

C16H18ClN5O4S — CID 22432423

IUPAC5-chloro-2-methoxy-N-(5-methyl-7-oxo-2-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide
SMILESCCCc1nc2nc(C)c(NS(=O)(=O)c3cc(Cl)ccc3OC)c(=O)n2[nH]1
InChIInChI=1S/C16H18ClN5O4S/c1-4-5-13-19-16-18-9(2)14(15(23)22(16)20-13)21-27(24,25)12-8-10(17)6-7-11(12)26-3/h6-8,21H,4-5H2,1-3H3,(H,18,19,20)
InChIKeyGRVSKJFWKFBCTI-UHFFFAOYSA-N
MW411.87 g/mol
LogP2.14
Rot. Bonds6

About 5-chloro-2-methoxy-N-(5-methyl-7-oxo-2-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide

5-chloro-2-methoxy-N-(5-methyl-7-oxo-2-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide (PubChem CID 22432423) has the molecular formula C16H18ClN5O4S and a molecular weight of 411.87 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-(5-methyl-7-oxo-2-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-(5-methyl-7-oxo-2-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide
PubChem CID22432423
Molecular FormulaC16H18ClN5O4S
Molecular Weight411.87 g/mol
Exact Mass411.08
IUPAC Name5-chloro-2-methoxy-N-(5-methyl-7-oxo-2-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide
SMILESCCCc1nc2nc(C)c(NS(=O)(=O)c3cc(Cl)ccc3OC)c(=O)n2[nH]1
InChIInChI=1S/C16H18ClN5O4S/c1-4-5-13-19-16-18-9(2)14(15(23)22(16)20-13)21-27(24,25)12-8-10(17)6-7-11(12)26-3/h6-8,21H,4-5H2,1-3H3,(H,18,19,20)
InChIKeyGRVSKJFWKFBCTI-UHFFFAOYSA-N
XLogP2.14
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-(5-methyl-7-oxo-2-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-methoxy-N-(5-methyl-7-oxo-2-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide (CID 22432423) is 5-chloro-2-methoxy-N-(5-methyl-7-oxo-2-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-(5-methyl-7-oxo-2-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-methoxy-N-(5-methyl-7-oxo-2-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide is CCCc1nc2nc(C)c(NS(=O)(=O)c3cc(Cl)ccc3OC)c(=O)n2[nH]1.
What is the InChIKey of 5-chloro-2-methoxy-N-(5-methyl-7-oxo-2-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide?
The InChIKey is GRVSKJFWKFBCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O4S/c1-4-5-13-19-16-18-9(2)14(15(23)22(16)20-13)21-27(24,25)12-8-10(17)6-7-11(12)26-3/h6-8,21H,4-5H2,1-3H3,(H,18,19,20).
What are the key properties of 5-chloro-2-methoxy-N-(5-methyl-7-oxo-2-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide?
5-chloro-2-methoxy-N-(5-methyl-7-oxo-2-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide has a molecular weight of 411.87 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-(5-methyl-7-oxo-2-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide is sourced from PubChem (CID 22432423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).