3-[1-cyanopropan-2-yl(methyl)sulfamoyl]-4-ethylbenzoic acid

C14H18N2O4S — CID 63223353

IUPAC3-[1-cyanopropan-2-yl(methyl)sulfamoyl]-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)N(C)C(C)CC#N
InChIInChI=1S/C14H18N2O4S/c1-4-11-5-6-12(14(17)18)9-13(11)21(19,20)16(3)10(2)7-8-15/h5-6,9-10H,4,7H2,1-3H3,(H,17,18)
InChIKeyOGGWSLRWCGGMSV-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.87
Rot. Bonds6

About 3-[1-cyanopropan-2-yl(methyl)sulfamoyl]-4-ethylbenzoic acid

3-[1-cyanopropan-2-yl(methyl)sulfamoyl]-4-ethylbenzoic acid (PubChem CID 63223353) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-[1-cyanopropan-2-yl(methyl)sulfamoyl]-4-ethylbenzoic acid.

Molecular Properties

Compound Name3-[1-cyanopropan-2-yl(methyl)sulfamoyl]-4-ethylbenzoic acid
PubChem CID63223353
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name3-[1-cyanopropan-2-yl(methyl)sulfamoyl]-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)N(C)C(C)CC#N
InChIInChI=1S/C14H18N2O4S/c1-4-11-5-6-12(14(17)18)9-13(11)21(19,20)16(3)10(2)7-8-15/h5-6,9-10H,4,7H2,1-3H3,(H,17,18)
InChIKeyOGGWSLRWCGGMSV-UHFFFAOYSA-N
XLogP1.87
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 63981719
3-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-ethylbenzoic acid
CID 63694476
3-[(2-amino-2-oxoethyl)-methylsulfamoyl]-4-ethylbenzoic acid
CID 43374042
5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid
CID 63223536
4-ethyl-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985490
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
5-[1-cyanopropan-2-yl(methyl)sulfamoyl]thiophene-2-carboxylic acid
CID 63223323
4-ethyl-3-(3-methylbutylsulfonyl)benzoic acid
CID 43312377
3-amino-4-[1-cyanopropan-2-yl(methyl)amino]benzoic acid
CID 63228412
4-ethyl-3-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid
CID 78969934
4-ethyl-3-(methylsulfamoyl)benzoic acid
CID 43311481
4-ethyl-3-(2-methoxypropylsulfonyl)benzoic acid
CID 113382850

Frequently Asked Questions

What is the IUPAC name of 3-[1-cyanopropan-2-yl(methyl)sulfamoyl]-4-ethylbenzoic acid?
The IUPAC name of 3-[1-cyanopropan-2-yl(methyl)sulfamoyl]-4-ethylbenzoic acid (CID 63223353) is 3-[1-cyanopropan-2-yl(methyl)sulfamoyl]-4-ethylbenzoic acid.
What is the SMILES notation for 3-[1-cyanopropan-2-yl(methyl)sulfamoyl]-4-ethylbenzoic acid?
The canonical SMILES for 3-[1-cyanopropan-2-yl(methyl)sulfamoyl]-4-ethylbenzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)N(C)C(C)CC#N.
What is the InChIKey of 3-[1-cyanopropan-2-yl(methyl)sulfamoyl]-4-ethylbenzoic acid?
The InChIKey is OGGWSLRWCGGMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-4-11-5-6-12(14(17)18)9-13(11)21(19,20)16(3)10(2)7-8-15/h5-6,9-10H,4,7H2,1-3H3,(H,17,18).
What are the key properties of 3-[1-cyanopropan-2-yl(methyl)sulfamoyl]-4-ethylbenzoic acid?
3-[1-cyanopropan-2-yl(methyl)sulfamoyl]-4-ethylbenzoic acid has a molecular weight of 310.38 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-cyanopropan-2-yl(methyl)sulfamoyl]-4-ethylbenzoic acid is sourced from PubChem (CID 63223353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).