4-(1-cyanopropan-2-ylsulfamoyl)-3-methoxybenzoic acid

C12H14N2O5S — CID 102694796

IUPAC4-(1-cyanopropan-2-ylsulfamoyl)-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)NC(C)CC#N
InChIInChI=1S/C12H14N2O5S/c1-8(5-6-13)14-20(17,18)11-4-3-9(12(15)16)7-10(11)19-2/h3-4,7-8,14H,5H2,1-2H3,(H,15,16)
InChIKeyQCCQGGAYPDKAIR-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.97
Rot. Bonds6

About 4-(1-cyanopropan-2-ylsulfamoyl)-3-methoxybenzoic acid

4-(1-cyanopropan-2-ylsulfamoyl)-3-methoxybenzoic acid (PubChem CID 102694796) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 4-(1-cyanopropan-2-ylsulfamoyl)-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-(1-cyanopropan-2-ylsulfamoyl)-3-methoxybenzoic acid
PubChem CID102694796
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name4-(1-cyanopropan-2-ylsulfamoyl)-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)NC(C)CC#N
InChIInChI=1S/C12H14N2O5S/c1-8(5-6-13)14-20(17,18)11-4-3-9(12(15)16)7-10(11)19-2/h3-4,7-8,14H,5H2,1-2H3,(H,15,16)
InChIKeyQCCQGGAYPDKAIR-UHFFFAOYSA-N
XLogP0.97
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-hydroxypropan-2-ylsulfamoyl)-4-methoxybenzoic acid
CID 43499107
3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid
CID 107215557
4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 102695016
4-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-3-methoxybenzoic acid
CID 102695497
3-methoxy-4-(prop-2-ynylsulfamoyl)benzoic acid
CID 102694677
3-methoxy-4-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 102695281
3-methoxy-4-(phenylsulfamoyl)benzoic acid
CID 102694630
4-(4-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 106840483
N-[(2S)-1-cyanopropan-2-yl]-3-methoxy-4-methylbenzamide
CID 94346399
4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methoxybenzoic acid
CID 102695239
(2R)-2-[(2-methoxy-4-methoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 120605776
5-(1-cyanopropan-2-ylsulfamoyl)-2-hydroxy-4-methylbenzoic acid
CID 62093728

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyanopropan-2-ylsulfamoyl)-3-methoxybenzoic acid?
The IUPAC name of 4-(1-cyanopropan-2-ylsulfamoyl)-3-methoxybenzoic acid (CID 102694796) is 4-(1-cyanopropan-2-ylsulfamoyl)-3-methoxybenzoic acid.
What is the SMILES notation for 4-(1-cyanopropan-2-ylsulfamoyl)-3-methoxybenzoic acid?
The canonical SMILES for 4-(1-cyanopropan-2-ylsulfamoyl)-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1S(=O)(=O)NC(C)CC#N.
What is the InChIKey of 4-(1-cyanopropan-2-ylsulfamoyl)-3-methoxybenzoic acid?
The InChIKey is QCCQGGAYPDKAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-8(5-6-13)14-20(17,18)11-4-3-9(12(15)16)7-10(11)19-2/h3-4,7-8,14H,5H2,1-2H3,(H,15,16).
What are the key properties of 4-(1-cyanopropan-2-ylsulfamoyl)-3-methoxybenzoic acid?
4-(1-cyanopropan-2-ylsulfamoyl)-3-methoxybenzoic acid has a molecular weight of 298.32 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyanopropan-2-ylsulfamoyl)-3-methoxybenzoic acid is sourced from PubChem (CID 102694796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).