3-(diethylsulfamoyl)-4-methoxybenzoic acid

C12H17NO5S — CID 794499

IUPAC3-(diethylsulfamoyl)-4-methoxybenzoic acid
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)O)ccc1OC
InChIInChI=1S/C12H17NO5S/c1-4-13(5-2)19(16,17)11-8-9(12(14)15)6-7-10(11)18-3/h6-8H,4-5H2,1-3H3,(H,14,15)
InChIKeyAJIWPCKBPCFECV-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.42
Rot. Bonds6

About 3-(diethylsulfamoyl)-4-methoxybenzoic acid

3-(diethylsulfamoyl)-4-methoxybenzoic acid (PubChem CID 794499) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-(diethylsulfamoyl)-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-(diethylsulfamoyl)-4-methoxybenzoic acid
PubChem CID794499
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name3-(diethylsulfamoyl)-4-methoxybenzoic acid
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)O)ccc1OC
InChIInChI=1S/C12H17NO5S/c1-4-13(5-2)19(16,17)11-8-9(12(14)15)6-7-10(11)18-3/h6-8H,4-5H2,1-3H3,(H,14,15)
InChIKeyAJIWPCKBPCFECV-UHFFFAOYSA-N
XLogP1.42
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.42
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 2-oxo-2-phenyl-ethyl ester
CID 1107085
3-(Azepane-1-sulfonyl)-4-methoxybenzoic acid
CID 757123
4-Methoxy-3-(morpholine-4-sulfonyl)benzoic acid
CID 767913
5-(Diethylsulfamoyl)-2-methoxybenzoic acid
CID 16463044
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

Frequently Asked Questions

What is the IUPAC name of 3-(diethylsulfamoyl)-4-methoxybenzoic acid?
The IUPAC name of 3-(diethylsulfamoyl)-4-methoxybenzoic acid (CID 794499) is 3-(diethylsulfamoyl)-4-methoxybenzoic acid.
What is the SMILES notation for 3-(diethylsulfamoyl)-4-methoxybenzoic acid?
The canonical SMILES for 3-(diethylsulfamoyl)-4-methoxybenzoic acid is CCN(CC)S(=O)(=O)c1cc(C(=O)O)ccc1OC.
What is the InChIKey of 3-(diethylsulfamoyl)-4-methoxybenzoic acid?
The InChIKey is AJIWPCKBPCFECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-4-13(5-2)19(16,17)11-8-9(12(14)15)6-7-10(11)18-3/h6-8H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 3-(diethylsulfamoyl)-4-methoxybenzoic acid?
3-(diethylsulfamoyl)-4-methoxybenzoic acid has a molecular weight of 287.34 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylsulfamoyl)-4-methoxybenzoic acid is sourced from PubChem (CID 794499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).