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

C23H27N5O4S — CID 55501355

IUPAC4-[(2-methoxyphenyl)sulfamoyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCCc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C23H27N5O4S/c1-32-20-8-5-4-7-19(20)27-33(30,31)18-12-10-17(11-13-18)23(29)24-15-14-22-26-25-21-9-3-2-6-16-28(21)22/h4-5,7-8,10-13,27H,2-3,6,9,14-16H2,1H3,(H,24,29)
InChIKeyOZIRXFOFXNUDPI-UHFFFAOYSA-N
MW469.57 g/mol
LogP2.79
Rot. Bonds8

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

4-[(2-methoxyphenyl)sulfamoyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide (PubChem CID 55501355) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is 4-[(2-methoxyphenyl)sulfamoyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(2-methoxyphenyl)sulfamoyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
PubChem CID55501355
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC Name4-[(2-methoxyphenyl)sulfamoyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCCc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C23H27N5O4S/c1-32-20-8-5-4-7-19(20)27-33(30,31)18-12-10-17(11-13-18)23(29)24-15-14-22-26-25-21-9-3-2-6-16-28(21)22/h4-5,7-8,10-13,27H,2-3,6,9,14-16H2,1H3,(H,24,29)
InChIKeyOZIRXFOFXNUDPI-UHFFFAOYSA-N
XLogP2.79
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-4-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 26796078
3-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 47017151
4-(2-methylpiperidin-1-yl)sulfonyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 55535664
3-(2-methoxyphenyl)-2-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]prop-2-enamide
CID 55552876
2-chloro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307423
4-[(2-methoxyphenyl)sulfamoyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 26861429
3-fluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307453
4-amino-5-chloro-2-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 119839640
4-[(2-methoxyphenyl)sulfamoyl]-N-[(1-phenylcyclopropyl)methyl]benzamide
CID 46462402
4-[(carbamoylamino)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide
CID 119110798
2-(2-chlorophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 55576052
N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 55483366

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxyphenyl)sulfamoyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide?
The IUPAC name of 4-[(2-methoxyphenyl)sulfamoyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide (CID 55501355) is 4-[(2-methoxyphenyl)sulfamoyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide.
What is the SMILES notation for 4-[(2-methoxyphenyl)sulfamoyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide?
The canonical SMILES for 4-[(2-methoxyphenyl)sulfamoyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide is COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCCc2nnc3n2CCCCC3)cc1.
What is the InChIKey of 4-[(2-methoxyphenyl)sulfamoyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide?
The InChIKey is OZIRXFOFXNUDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-32-20-8-5-4-7-19(20)27-33(30,31)18-12-10-17(11-13-18)23(29)24-15-14-22-26-25-21-9-3-2-6-16-28(21)22/h4-5,7-8,10-13,27H,2-3,6,9,14-16H2,1H3,(H,24,29).
What are the key properties of 4-[(2-methoxyphenyl)sulfamoyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide?
4-[(2-methoxyphenyl)sulfamoyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide has a molecular weight of 469.57 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxyphenyl)sulfamoyl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide is sourced from PubChem (CID 55501355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).