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

C20H22N4O3S — CID 2118853

IUPAC2-methoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C20H22N4O3S/c1-27-17-7-4-5-8-18(17)28(25,26)23-16-12-10-15(11-13-16)20-22-21-19-9-3-2-6-14-24(19)20/h4-5,7-8,10-13,23H,2-3,6,9,14H2,1H3
InChIKeyXRAMELGLVGBGDK-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.48
Rot. Bonds5

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

2-methoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide (PubChem CID 2118853) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-methoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
PubChem CID2118853
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name2-methoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C20H22N4O3S/c1-27-17-7-4-5-8-18(17)28(25,26)23-16-12-10-15(11-13-16)20-22-21-19-9-3-2-6-14-24(19)20/h4-5,7-8,10-13,23H,2-3,6,9,14H2,1H3
InChIKeyXRAMELGLVGBGDK-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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Related Compounds

N-(3,4-dimethylphenyl)-5-(1-ethyl-1H-tetrazol-5-yl)-2-methoxybenzenesulfonamide
CID 1204212
5-(1-ethyl-1H-tetrazol-5-yl)-2-methoxy-N-(4-methoxyphenyl)benzenesulfonamide
CID 1236748
N-(4-methoxyphenyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzenesulfonamide
CID 2999786
5-(1-isopropyl-1H-tetrazol-5-yl)-2-methoxy-N-phenylbenzenesulfonamide
CID 1536257
2-methoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
CID 2465224
5-(1-ethyl-1H-tetraazol-5-yl)-N-(4-fluorophenyl)-2-methoxybenzenesulfonamide
CID 1204213
4-({[5-(1-Ethyl(1,2,3,4-tetraazol-5-yl))-2-methoxyphenyl]sulfonyl}amino)benzen esulfonamide
CID 2150158
3-[(4-ethoxyphenyl)sulfonylamino]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 4797664
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 16295288
5-(1-ethyl-1H-tetrazol-5-yl)-N-(4-iodophenyl)-2-methoxybenzenesulfonamide
CID 979765
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methoxybenzenesulfonamide
CID 24242005
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 24651047

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of 2-methoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide (CID 2118853) is 2-methoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide is COc1ccccc1S(=O)(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1.
What is the InChIKey of 2-methoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
The InChIKey is XRAMELGLVGBGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-27-17-7-4-5-8-18(17)28(25,26)23-16-12-10-15(11-13-16)20-22-21-19-9-3-2-6-14-24(19)20/h4-5,7-8,10-13,23H,2-3,6,9,14H2,1H3.
What are the key properties of 2-methoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
2-methoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]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 2-methoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 2118853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).