3-[[butyl(methyl)sulfamoyl]amino]-4-methoxybenzoic acid

C13H20N2O5S — CID 63742420

IUPAC3-[[butyl(methyl)sulfamoyl]amino]-4-methoxybenzoic acid
SMILESCCCCN(C)S(=O)(=O)Nc1cc(C(=O)O)ccc1OC
InChIInChI=1S/C13H20N2O5S/c1-4-5-8-15(2)21(18,19)14-11-9-10(13(16)17)6-7-12(11)20-3/h6-7,9,14H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyXBRWNJZVJDOLIL-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.78
Rot. Bonds8

About 3-[[butyl(methyl)sulfamoyl]amino]-4-methoxybenzoic acid

3-[[butyl(methyl)sulfamoyl]amino]-4-methoxybenzoic acid (PubChem CID 63742420) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-[[butyl(methyl)sulfamoyl]amino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[butyl(methyl)sulfamoyl]amino]-4-methoxybenzoic acid
PubChem CID63742420
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name3-[[butyl(methyl)sulfamoyl]amino]-4-methoxybenzoic acid
SMILESCCCCN(C)S(=O)(=O)Nc1cc(C(=O)O)ccc1OC
InChIInChI=1S/C13H20N2O5S/c1-4-5-8-15(2)21(18,19)14-11-9-10(13(16)17)6-7-12(11)20-3/h6-7,9,14H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyXBRWNJZVJDOLIL-UHFFFAOYSA-N
XLogP1.78
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[butyl(methyl)sulfamoyl]amino]-4-methylbenzoic acid
CID 43351250
4-methoxy-3-(sulfomethylsulfonylamino)benzoic acid
CID 54432785
4-methoxy-3-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid
CID 114806155
3-(dimethylsulfamoylamino)-4-propoxybenzoic acid
CID 110504303
3-[[butyl(methyl)sulfamoyl]amino]thiophene-2-carboxylic acid
CID 43443054
2-[[butyl(methyl)sulfamoyl]amino]-5-fluorobenzoic acid
CID 43351263
2-[(2-methoxy-5-methylphenyl)sulfamoyl-methylamino]acetic acid
CID 84760847
3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid
CID 11308016
2-[2-[[butyl(methyl)sulfamoyl]amino]phenyl]acetic acid
CID 62535155
3-[(3-amino-3-oxopropyl)sulfonylamino]-4-methoxybenzoic acid
CID 89455462
4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284
3-[[(2S)-2-aminohexanoyl]amino]-4-methoxybenzoic acid
CID 107145552

Frequently Asked Questions

What is the IUPAC name of 3-[[butyl(methyl)sulfamoyl]amino]-4-methoxybenzoic acid?
The IUPAC name of 3-[[butyl(methyl)sulfamoyl]amino]-4-methoxybenzoic acid (CID 63742420) is 3-[[butyl(methyl)sulfamoyl]amino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[butyl(methyl)sulfamoyl]amino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[butyl(methyl)sulfamoyl]amino]-4-methoxybenzoic acid is CCCCN(C)S(=O)(=O)Nc1cc(C(=O)O)ccc1OC.
What is the InChIKey of 3-[[butyl(methyl)sulfamoyl]amino]-4-methoxybenzoic acid?
The InChIKey is XBRWNJZVJDOLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-4-5-8-15(2)21(18,19)14-11-9-10(13(16)17)6-7-12(11)20-3/h6-7,9,14H,4-5,8H2,1-3H3,(H,16,17).
What are the key properties of 3-[[butyl(methyl)sulfamoyl]amino]-4-methoxybenzoic acid?
3-[[butyl(methyl)sulfamoyl]amino]-4-methoxybenzoic acid has a molecular weight of 316.38 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[butyl(methyl)sulfamoyl]amino]-4-methoxybenzoic acid is sourced from PubChem (CID 63742420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).