3-(azepan-1-ylsulfonyl)-4-methoxybenzoic acid

C14H19NO5S — CID 757123

IUPAC3-(azepan-1-ylsulfonyl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C14H19NO5S/c1-20-12-7-6-11(14(16)17)10-13(12)21(18,19)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3,(H,16,17)
InChIKeySSIIBIGRHVVLAP-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.96
Rot. Bonds4

About 3-(azepan-1-ylsulfonyl)-4-methoxybenzoic acid

3-(azepan-1-ylsulfonyl)-4-methoxybenzoic acid (PubChem CID 757123) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-4-methoxybenzoic acid
PubChem CID757123
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name3-(azepan-1-ylsulfonyl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C14H19NO5S/c1-20-12-7-6-11(14(16)17)10-13(12)21(18,19)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3,(H,16,17)
InChIKeySSIIBIGRHVVLAP-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

4-Methoxy-3-[(propan-2-yl)sulfamoyl]benzoic acid
CID 2119871
4-Methoxy-3-sulfamoylbenzoic acid
CID 2492699
3-(Dimethylsulfamoyl)-4-methoxybenzoic acid
CID 2492687
4-Methoxy-3-(methylsulfamoyl)benzoic acid
CID 2492720
3-(Tert-butylsulfamoyl)-4-methoxybenzoic acid
CID 4464061
4-Methoxy-3-(4-thiomorpholinylsulfonyl)benzoic acid
CID 6462652
4-Methoxy-3-(morpholine-4-sulfonyl)benzoic acid
CID 767913
4-Methoxy-3-{[3-(2-oxopyrrolidin-1-yl)propyl]sulfamoyl}benzoic acid
CID 2378290
4-Methoxy-3-[2-phenylethyl-(phenylmethyl)sulfamoyl]benzoic acid
CID 2386022
(2-Fluorophenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596367
3-(Diethylsulfamoyl)-4-methoxybenzoic acid
CID 794499
4-Methoxy-3-[(2-methoxyethyl)sulfamoyl]benzoic acid
CID 2119869

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-4-methoxybenzoic acid?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-4-methoxybenzoic acid (CID 757123) is 3-(azepan-1-ylsulfonyl)-4-methoxybenzoic acid.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-4-methoxybenzoic acid?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-4-methoxybenzoic acid?
The InChIKey is SSIIBIGRHVVLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-20-12-7-6-11(14(16)17)10-13(12)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 3-(azepan-1-ylsulfonyl)-4-methoxybenzoic acid?
3-(azepan-1-ylsulfonyl)-4-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 3-(azepan-1-ylsulfonyl)-4-methoxybenzoic acid is sourced from PubChem (CID 757123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).