5-(azepan-1-ylsulfonyl)-2-methoxybenzoic acid

C14H19NO5S — CID 737526

IUPAC5-(azepan-1-ylsulfonyl)-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)O
InChIInChI=1S/C14H19NO5S/c1-20-13-7-6-11(10-12(13)14(16)17)21(18,19)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3,(H,16,17)
InChIKeySKOOSLKSZKOIFG-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.96
Rot. Bonds4

About 5-(azepan-1-ylsulfonyl)-2-methoxybenzoic acid

5-(azepan-1-ylsulfonyl)-2-methoxybenzoic acid (PubChem CID 737526) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2-methoxybenzoic acid
PubChem CID737526
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name5-(azepan-1-ylsulfonyl)-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)O
InChIInChI=1S/C14H19NO5S/c1-20-13-7-6-11(10-12(13)14(16)17)21(18,19)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3,(H,16,17)
InChIKeySKOOSLKSZKOIFG-UHFFFAOYSA-N
XLogP1.96
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 5-sulfamoyl-o-anisate
CID 118390
2-Methoxy-5-(pyrrolidine-1-sulfonyl)-benzoic acid
CID 737348
2-methoxy-5-(N-((tetrahydrofuran-2-yl)methyl)sulfamoyl)benzoic acid
CID 2891931
3-(Azepane-1-sulfonyl)-4-methoxybenzoic acid
CID 757123
2-Hydroxy-5-(pyrrolidine-1-sulfonyl)benzoic acid
CID 1652848
5-(Diethylsulfamoyl)-2-methoxybenzoic acid
CID 16463044
2-Ethoxy-5-(4-methyl-1-piperazinylsulfonyl)benzoic acid
CID 12134865
o-Anisic acid, 5-(fluorosulfonyl)-
CID 308458
5-{[(4-Carboxybutyl)amino]sulfonyl}-2-methoxybenzoic acid
CID 2355944
5-(5-Carboxy-pentylsulfamoyl)-2-methoxy-benzoic acid
CID 2404298
[2-(Tert-butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 2435854
2-hydroxy-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
CID 8097209

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methoxybenzoic acid?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methoxybenzoic acid (CID 737526) is 5-(azepan-1-ylsulfonyl)-2-methoxybenzoic acid.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2-methoxybenzoic acid?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2-methoxybenzoic acid is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)O.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2-methoxybenzoic acid?
The InChIKey is SKOOSLKSZKOIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-20-13-7-6-11(10-12(13)14(16)17)21(18,19)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3,(H,16,17).
What are the key properties of 5-(azepan-1-ylsulfonyl)-2-methoxybenzoic acid?
5-(azepan-1-ylsulfonyl)-2-methoxybenzoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-2-methoxybenzoic acid is sourced from PubChem (CID 737526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).