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

C13H17N5O3S — CID 91910836

IUPACN-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)pyridine-3-sulfonamide
SMILESCn1nc2n(c1=O)CCC(NS(=O)(=O)c1cccnc1)CC2
InChIInChI=1S/C13H17N5O3S/c1-17-13(19)18-8-6-10(4-5-12(18)15-17)16-22(20,21)11-3-2-7-14-9-11/h2-3,7,9-10,16H,4-6,8H2,1H3
InChIKeyCFMZFOQMUODBAO-UHFFFAOYSA-N
MW323.38 g/mol
LogP-0.34
Rot. Bonds3

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

N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)pyridine-3-sulfonamide (PubChem CID 91910836) has the molecular formula C13H17N5O3S and a molecular weight of 323.38 g/mol. Its IUPAC name is N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)pyridine-3-sulfonamide
PubChem CID91910836
Molecular FormulaC13H17N5O3S
Molecular Weight323.38 g/mol
Exact Mass323.11
IUPAC NameN-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)pyridine-3-sulfonamide
SMILESCn1nc2n(c1=O)CCC(NS(=O)(=O)c1cccnc1)CC2
InChIInChI=1S/C13H17N5O3S/c1-17-13(19)18-8-6-10(4-5-12(18)15-17)16-22(20,21)11-3-2-7-14-9-11/h2-3,7,9-10,16H,4-6,8H2,1H3
InChIKeyCFMZFOQMUODBAO-UHFFFAOYSA-N
XLogP-0.34
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)pyridine-3-sulfonamide with MolForge

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Related Compounds

N-(1-methyl-6-oxopiperidin-3-yl)pyridine-3-sulfonamide
CID 131898317
N-(6-oxopiperidin-3-yl)pyridine-3-sulfonamide
CID 63662802
N-[(6S)-3-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]pyridine-3-sulfonamide
CID 97344927
N-(4-cyanocyclohexyl)pyridine-3-sulfonamide
CID 116816994
N-pyrrolidin-3-ylpyridine-3-sulfonamide
CID 62380285
N-(4-tert-butyl-4-propan-2-ylcyclohexyl)pyridine-3-sulfonamide
CID 130233502
methyl 4-(pyridin-3-ylsulfonylamino)cyclohexane-1-carboxylate
CID 115617333
N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-methylbenzenesulfonamide
CID 91922690
N-(3-methylcyclohexyl)pyridine-3-sulfonamide
CID 47331340
N-(3-aminocyclobutyl)pyridine-3-sulfonamide
CID 43597835
N-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)pyridine-3-sulfonamide
CID 126835110
N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]pyridine-3-sulfonamide
CID 56918189

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)pyridine-3-sulfonamide?
The IUPAC name of N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)pyridine-3-sulfonamide (CID 91910836) is N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)pyridine-3-sulfonamide.
What is the SMILES notation for N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)pyridine-3-sulfonamide?
The canonical SMILES for N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)pyridine-3-sulfonamide is Cn1nc2n(c1=O)CCC(NS(=O)(=O)c1cccnc1)CC2.
What is the InChIKey of N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)pyridine-3-sulfonamide?
The InChIKey is CFMZFOQMUODBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3S/c1-17-13(19)18-8-6-10(4-5-12(18)15-17)16-22(20,21)11-3-2-7-14-9-11/h2-3,7,9-10,16H,4-6,8H2,1H3.
What are the key properties of N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)pyridine-3-sulfonamide?
N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)pyridine-3-sulfonamide has a molecular weight of 323.38 g/mol, XLogP of -0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 91910836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).