3-[[4-(tert-butylcarbamoyl)phenyl]sulfamoyl]-4-methoxybenzoic acid

C19H22N2O6S — CID 24663137

IUPAC3-[[4-(tert-butylcarbamoyl)phenyl]sulfamoyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C19H22N2O6S/c1-19(2,3)20-17(22)12-5-8-14(9-6-12)21-28(25,26)16-11-13(18(23)24)7-10-15(16)27-4/h5-11,21H,1-4H3,(H,20,22)(H,23,24)
InChIKeyWTSAXETYHGTXRF-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.72
Rot. Bonds6

About 3-[[4-(tert-butylcarbamoyl)phenyl]sulfamoyl]-4-methoxybenzoic acid

3-[[4-(tert-butylcarbamoyl)phenyl]sulfamoyl]-4-methoxybenzoic acid (PubChem CID 24663137) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-[[4-(tert-butylcarbamoyl)phenyl]sulfamoyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[4-(tert-butylcarbamoyl)phenyl]sulfamoyl]-4-methoxybenzoic acid
PubChem CID24663137
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name3-[[4-(tert-butylcarbamoyl)phenyl]sulfamoyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C19H22N2O6S/c1-19(2,3)20-17(22)12-5-8-14(9-6-12)21-28(25,26)16-11-13(18(23)24)7-10-15(16)27-4/h5-11,21H,1-4H3,(H,20,22)(H,23,24)
InChIKeyWTSAXETYHGTXRF-UHFFFAOYSA-N
XLogP2.72
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(dimethylcarbamoyl)phenyl]sulfamoyl]-4-methoxybenzoic acid
CID 24580838
4-methoxy-3-[[4-methoxy-3-(2-methoxyethoxy)phenyl]sulfamoyl]benzoic acid
CID 55624724
4-methoxy-3-[[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]sulfamoyl]benzoic acid
CID 4005118
4-[(2-methoxy-5-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 15944042
4-methoxy-3-[(3-methylphenyl)sulfamoyl]benzoic acid
CID 1332709
4-methoxy-3-[(2-methoxyphenyl)sulfamoyl]benzoic acid
CID 777278
3-[(3-acetamido-4-fluorophenyl)sulfamoyl]-4-methoxybenzoic acid
CID 24656737
3-methoxy-4-(phenylsulfamoyl)benzoic acid
CID 102694630
3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid
CID 61168021
4-[[5-[(E)-2-carboxyethenyl]-2-methoxyphenyl]sulfonylamino]benzoic acid
CID 1118035
4-[(4-chloro-2,5-dimethoxyphenyl)sulfonylamino]benzoic acid
CID 15944041
N-tert-butyl-4-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide
CID 24663110

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(tert-butylcarbamoyl)phenyl]sulfamoyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[[4-(tert-butylcarbamoyl)phenyl]sulfamoyl]-4-methoxybenzoic acid (CID 24663137) is 3-[[4-(tert-butylcarbamoyl)phenyl]sulfamoyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[4-(tert-butylcarbamoyl)phenyl]sulfamoyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[4-(tert-butylcarbamoyl)phenyl]sulfamoyl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1.
What is the InChIKey of 3-[[4-(tert-butylcarbamoyl)phenyl]sulfamoyl]-4-methoxybenzoic acid?
The InChIKey is WTSAXETYHGTXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-19(2,3)20-17(22)12-5-8-14(9-6-12)21-28(25,26)16-11-13(18(23)24)7-10-15(16)27-4/h5-11,21H,1-4H3,(H,20,22)(H,23,24).
What are the key properties of 3-[[4-(tert-butylcarbamoyl)phenyl]sulfamoyl]-4-methoxybenzoic acid?
3-[[4-(tert-butylcarbamoyl)phenyl]sulfamoyl]-4-methoxybenzoic acid has a molecular weight of 406.46 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(tert-butylcarbamoyl)phenyl]sulfamoyl]-4-methoxybenzoic acid is sourced from PubChem (CID 24663137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).