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

C18H24N4O3S — CID 91922690

IUPACN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)NC1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C18H24N4O3S/c1-13-4-2-3-5-16(13)26(24,25)20-15-8-9-17-19-22(12-14-6-7-14)18(23)21(17)11-10-15/h2-5,14-15,20H,6-12H2,1H3
InChIKeyRDLNHNMSODFJLE-UHFFFAOYSA-N
MW376.48 g/mol
LogP1.45
Rot. Bonds5

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

N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-methylbenzenesulfonamide (PubChem CID 91922690) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-methylbenzenesulfonamide
PubChem CID91922690
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC NameN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)NC1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C18H24N4O3S/c1-13-4-2-3-5-16(13)26(24,25)20-15-8-9-17-19-22(12-14-6-7-14)18(23)21(17)11-10-15/h2-5,14-15,20H,6-12H2,1H3
InChIKeyRDLNHNMSODFJLE-UHFFFAOYSA-N
XLogP1.45
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 91922692
(7S)-2-(cyclopropylmethyl)-7-(methylamino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 99728167
N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-(2-fluorophenyl)methanesulfonamide
CID 91922694
N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methylpropane-1-sulfonamide
CID 91910883
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
2-methyl-N-(1-pentanoylpiperidin-4-yl)benzenesulfonamide
CID 110819574
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
methyl 4-[(2-methylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 110821806
N-cyclopent-3-en-1-yl-2-methylbenzenesulfonamide
CID 115695655
N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methyl-2-(3-methylpyrazol-1-yl)acetamide
CID 91922760
2-methyl-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 105056081
2-methyl-N-(2-oxo-5,6,7,8-tetrahydrochromen-6-yl)benzenesulfonamide
CID 70187609

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 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) is N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-methylbenzenesulfonamide is Cc1ccccc1S(=O)(=O)NC1CCc2nn(CC3CC3)c(=O)n2CC1.
What is the InChIKey of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-methylbenzenesulfonamide?
The InChIKey is RDLNHNMSODFJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-13-4-2-3-5-16(13)26(24,25)20-15-8-9-17-19-22(12-14-6-7-14)18(23)21(17)11-10-15/h2-5,14-15,20H,6-12H2,1H3.
What are the key properties of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-methylbenzenesulfonamide?
N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-methylbenzenesulfonamide has a molecular weight of 376.48 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 91922690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).