2-methoxy-N-[4-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylsulfamoyl)phenyl]benzamide

C20H24N3O4S+ — CID 8000793

IUPAC2-methoxy-N-[4-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylsulfamoyl)phenyl]benzamide
SMILESCOc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2=[NH+]CCCCC2)cc1
InChIInChI=1S/C20H23N3O4S/c1-27-18-8-5-4-7-17(18)20(24)22-15-10-12-16(13-11-15)28(25,26)23-19-9-3-2-6-14-21-19/h4-5,7-8,10-13H,2-3,6,9,14H2,1H3,(H,21,23)(H,22,24)/p+1
InChIKeyCYMYLWBGNOZJQD-UHFFFAOYSA-O
MW402.50 g/mol
LogP1.28
Rot. Bonds5

About 2-methoxy-N-[4-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylsulfamoyl)phenyl]benzamide

2-methoxy-N-[4-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylsulfamoyl)phenyl]benzamide (PubChem CID 8000793) has the molecular formula C20H24N3O4S+ and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-methoxy-N-[4-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylsulfamoyl)phenyl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[4-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylsulfamoyl)phenyl]benzamide
PubChem CID8000793
Molecular FormulaC20H24N3O4S+
Molecular Weight402.50 g/mol
Exact Mass402.15
IUPAC Name2-methoxy-N-[4-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylsulfamoyl)phenyl]benzamide
SMILESCOc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2=[NH+]CCCCC2)cc1
InChIInChI=1S/C20H23N3O4S/c1-27-18-8-5-4-7-17(18)20(24)22-15-10-12-16(13-11-15)28(25,26)23-19-9-3-2-6-14-21-19/h4-5,7-8,10-13H,2-3,6,9,14H2,1H3,(H,21,23)(H,22,24)/p+1
InChIKeyCYMYLWBGNOZJQD-UHFFFAOYSA-O
XLogP1.28
TPSA98.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 1226628
N-[4-(acetylsulfamoyl)phenyl]-2-methoxybenzamide
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N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-2-methoxybenzamide
CID 4529855
2-methoxy-N-[4-(pyridin-3-ylsulfamoyl)phenyl]benzamide
CID 92646313
2-methoxy-N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]benzamide
CID 3563880
2-methoxy-N-[4-[4-[(2-methoxybenzoyl)amino]phenyl]phenyl]benzamide
CID 3299583
3-[4-[(2-methoxybenzoyl)amino]phenyl]sulfonylpropanoic acid
CID 18683964
2-methoxy-N-[4-[methyl(phenyl)sulfamoyl]phenyl]benzamide
CID 1226771
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2,3-dimethoxybenzamide
CID 100530694
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2-(2-methoxyethoxy)benzamide
CID 17355406
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methoxybenzamide
CID 9117099
2,3-dimethoxy-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]benzamide
CID 100530709

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[4-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylsulfamoyl)phenyl]benzamide?
The IUPAC name of 2-methoxy-N-[4-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylsulfamoyl)phenyl]benzamide (CID 8000793) is 2-methoxy-N-[4-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylsulfamoyl)phenyl]benzamide.
What is the SMILES notation for 2-methoxy-N-[4-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylsulfamoyl)phenyl]benzamide?
The canonical SMILES for 2-methoxy-N-[4-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylsulfamoyl)phenyl]benzamide is COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2=[NH+]CCCCC2)cc1.
What is the InChIKey of 2-methoxy-N-[4-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylsulfamoyl)phenyl]benzamide?
The InChIKey is CYMYLWBGNOZJQD-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O4S/c1-27-18-8-5-4-7-17(18)20(24)22-15-10-12-16(13-11-15)28(25,26)23-19-9-3-2-6-14-21-19/h4-5,7-8,10-13H,2-3,6,9,14H2,1H3,(H,21,23)(H,22,24)/p+1.
What are the key properties of 2-methoxy-N-[4-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylsulfamoyl)phenyl]benzamide?
2-methoxy-N-[4-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylsulfamoyl)phenyl]benzamide has a molecular weight of 402.50 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[4-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylsulfamoyl)phenyl]benzamide is sourced from PubChem (CID 8000793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).