5-chloro-2-methoxy-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzenesulfonamide

C15H19ClN4O4S — CID 91910841

IUPAC5-chloro-2-methoxy-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)NC1CCc2nn(C)c(=O)n2CC1
InChIInChI=1S/C15H19ClN4O4S/c1-19-15(21)20-8-7-11(4-6-14(20)17-19)18-25(22,23)13-9-10(16)3-5-12(13)24-2/h3,5,9,11,18H,4,6-8H2,1-2H3
InChIKeyCBIRGQJUOKBOSM-UHFFFAOYSA-N
MW386.86 g/mol
LogP0.93
Rot. Bonds4

About 5-chloro-2-methoxy-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzenesulfonamide

5-chloro-2-methoxy-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzenesulfonamide (PubChem CID 91910841) has the molecular formula C15H19ClN4O4S and a molecular weight of 386.86 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzenesulfonamide
PubChem CID91910841
Molecular FormulaC15H19ClN4O4S
Molecular Weight386.86 g/mol
Exact Mass386.08
IUPAC Name5-chloro-2-methoxy-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)NC1CCc2nn(C)c(=O)n2CC1
InChIInChI=1S/C15H19ClN4O4S/c1-19-15(21)20-8-7-11(4-6-14(20)17-19)18-25(22,23)13-9-10(16)3-5-12(13)24-2/h3,5,9,11,18H,4,6-8H2,1-2H3
InChIKeyCBIRGQJUOKBOSM-UHFFFAOYSA-N
XLogP0.93
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-methoxy-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzenesulfonamide (CID 91910841) is 5-chloro-2-methoxy-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-methoxy-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzenesulfonamide is COc1ccc(Cl)cc1S(=O)(=O)NC1CCc2nn(C)c(=O)n2CC1.
What is the InChIKey of 5-chloro-2-methoxy-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzenesulfonamide?
The InChIKey is CBIRGQJUOKBOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O4S/c1-19-15(21)20-8-7-11(4-6-14(20)17-19)18-25(22,23)13-9-10(16)3-5-12(13)24-2/h3,5,9,11,18H,4,6-8H2,1-2H3.
What are the key properties of 5-chloro-2-methoxy-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzenesulfonamide?
5-chloro-2-methoxy-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzenesulfonamide has a molecular weight of 386.86 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)benzenesulfonamide is sourced from PubChem (CID 91910841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).