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

C20H22N4O3S — CID 2999786

IUPACN-(4-methoxyphenyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(-c3nnc4n3CCCCC4)c2)cc1
InChIInChI=1S/C20H22N4O3S/c1-27-17-11-9-16(10-12-17)23-28(25,26)18-7-5-6-15(14-18)20-22-21-19-8-3-2-4-13-24(19)20/h5-7,9-12,14,23H,2-4,8,13H2,1H3
InChIKeyHSSAMQKRQGWFEL-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.48
Rot. Bonds5

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

N-(4-methoxyphenyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzenesulfonamide (PubChem CID 2999786) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzenesulfonamide
PubChem CID2999786
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-(4-methoxyphenyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(-c3nnc4n3CCCCC4)c2)cc1
InChIInChI=1S/C20H22N4O3S/c1-27-17-11-9-16(10-12-17)23-28(25,26)18-7-5-6-15(14-18)20-22-21-19-8-3-2-4-13-24(19)20/h5-7,9-12,14,23H,2-4,8,13H2,1H3
InChIKeyHSSAMQKRQGWFEL-UHFFFAOYSA-N
XLogP3.48
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzenesulfonamide?
The IUPAC name of N-(4-methoxyphenyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzenesulfonamide (CID 2999786) is N-(4-methoxyphenyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzenesulfonamide.
What is the SMILES notation for N-(4-methoxyphenyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzenesulfonamide?
The canonical SMILES for N-(4-methoxyphenyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzenesulfonamide is COc1ccc(NS(=O)(=O)c2cccc(-c3nnc4n3CCCCC4)c2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzenesulfonamide?
The InChIKey is HSSAMQKRQGWFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-27-17-11-9-16(10-12-17)23-28(25,26)18-7-5-6-15(14-18)20-22-21-19-8-3-2-4-13-24(19)20/h5-7,9-12,14,23H,2-4,8,13H2,1H3.
What are the key properties of N-(4-methoxyphenyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzenesulfonamide?
N-(4-methoxyphenyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzenesulfonamide has a molecular weight of 398.49 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzenesulfonamide is sourced from PubChem (CID 2999786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).