3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid

C13H19NO5S — CID 61168021

IUPAC3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)NCC(C)(C)C
InChIInChI=1S/C13H19NO5S/c1-13(2,3)8-14-20(17,18)11-7-9(12(15)16)5-6-10(11)19-4/h5-7,14H,8H2,1-4H3,(H,15,16)
InChIKeyYCNBVRCXPHSIFX-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.72
Rot. Bonds5

About 3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid

3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid (PubChem CID 61168021) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid
PubChem CID61168021
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)NCC(C)(C)C
InChIInChI=1S/C13H19NO5S/c1-13(2,3)8-14-20(17,18)11-7-9(12(15)16)5-6-10(11)19-4/h5-7,14H,8H2,1-4H3,(H,15,16)
InChIKeyYCNBVRCXPHSIFX-UHFFFAOYSA-N
XLogP1.72
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methoxybenzoic acid
CID 115358266
3-(cyclopropylmethylsulfamoyl)-4-methoxybenzoic acid
CID 28511770
3-(benzylsulfamoyl)-4-methoxybenzoic acid
CID 693909
3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methoxybenzoic acid
CID 66091999
3-[2-(4-fluorophenyl)ethylsulfamoyl]-4-methoxybenzoic acid
CID 1242504
4-methoxy-3-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 43242507
4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methoxybenzoic acid
CID 102695239
3-(cyclobutylsulfamoyl)-4-methoxybenzoic acid
CID 55067218
3-(1-hydroxypropan-2-ylsulfamoyl)-4-methoxybenzoic acid
CID 43499107
3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid
CID 107215557
3-[[1-(dimethylamino)cycloheptyl]methylsulfamoyl]-4-methoxybenzoic acid
CID 45422378
5-(hydrazinecarbonyl)-2-methoxy-N-methylbenzenesulfonamide
CID 45373547

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid?
The IUPAC name of 3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid (CID 61168021) is 3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid.
What is the SMILES notation for 3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid?
The canonical SMILES for 3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)NCC(C)(C)C.
What is the InChIKey of 3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid?
The InChIKey is YCNBVRCXPHSIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-13(2,3)8-14-20(17,18)11-7-9(12(15)16)5-6-10(11)19-4/h5-7,14H,8H2,1-4H3,(H,15,16).
What are the key properties of 3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid?
3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid has a molecular weight of 301.36 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid is sourced from PubChem (CID 61168021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).