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

C21H22N4O5S — CID 45472779

IUPAC4-methoxy-3-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfamoyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C21H22N4O5S/c1-30-17-10-9-15(21(26)27)13-18(17)31(28,29)24-16-7-5-6-14(12-16)20-23-22-19-8-3-2-4-11-25(19)20/h5-7,9-10,12-13,24H,2-4,8,11H2,1H3,(H,26,27)
InChIKeyAPOKTUSTZWNYAZ-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.18
Rot. Bonds6

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

4-methoxy-3-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfamoyl]benzoic acid (PubChem CID 45472779) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 4-methoxy-3-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfamoyl]benzoic acid
PubChem CID45472779
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name4-methoxy-3-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfamoyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C21H22N4O5S/c1-30-17-10-9-15(21(26)27)13-18(17)31(28,29)24-16-7-5-6-14(12-16)20-23-22-19-8-3-2-4-11-25(19)20/h5-7,9-10,12-13,24H,2-4,8,11H2,1H3,(H,26,27)
InChIKeyAPOKTUSTZWNYAZ-UHFFFAOYSA-N
XLogP3.18
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-dimethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
CID 4827085
3-[[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
CID 24654087
4-methoxy-3-[(3-methylphenyl)sulfamoyl]benzoic acid
CID 1332709
3-methoxy-4-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 9087538
2-methoxy-5-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 9373778
2-(3,4-dimethoxyphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 26555064
N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-(2-methoxyethoxy)-3-methylbenzenesulfonamide
CID 46417448
2,6-difluoro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
CID 2648339
6-methoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide
CID 41489560
5-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2-methylbenzenesulfonamide
CID 24663048
3-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzene-1,3-disulfonamide
CID 30286573
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-methoxy-3-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfamoyl]benzoic acid (CID 45472779) is 4-methoxy-3-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-methoxy-3-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfamoyl]benzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of 4-methoxy-3-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is APOKTUSTZWNYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-30-17-10-9-15(21(26)27)13-18(17)31(28,29)24-16-7-5-6-14(12-16)20-23-22-19-8-3-2-4-11-25(19)20/h5-7,9-10,12-13,24H,2-4,8,11H2,1H3,(H,26,27).
What are the key properties of 4-methoxy-3-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfamoyl]benzoic acid?
4-methoxy-3-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 442.50 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 45472779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).