5-chloro-2-methoxy-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid

C12H17ClN2O5S — CID 61455915

IUPAC5-chloro-2-methoxy-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid
SMILESCOc1cc(NS(=O)(=O)N(C)C(C)C)c(Cl)cc1C(=O)O
InChIInChI=1S/C12H17ClN2O5S/c1-7(2)15(3)21(18,19)14-10-6-11(20-4)8(12(16)17)5-9(10)13/h5-7,14H,1-4H3,(H,16,17)
InChIKeyMZEKYZKQPSEJFR-UHFFFAOYSA-N
MW336.80 g/mol
LogP2.04
Rot. Bonds6

About 5-chloro-2-methoxy-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid

5-chloro-2-methoxy-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid (PubChem CID 61455915) has the molecular formula C12H17ClN2O5S and a molecular weight of 336.80 g/mol. Its IUPAC name is 5-chloro-2-methoxy-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-methoxy-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid
PubChem CID61455915
Molecular FormulaC12H17ClN2O5S
Molecular Weight336.80 g/mol
Exact Mass336.05
IUPAC Name5-chloro-2-methoxy-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid
SMILESCOc1cc(NS(=O)(=O)N(C)C(C)C)c(Cl)cc1C(=O)O
InChIInChI=1S/C12H17ClN2O5S/c1-7(2)15(3)21(18,19)14-10-6-11(20-4)8(12(16)17)5-9(10)13/h5-7,14H,1-4H3,(H,16,17)
InChIKeyMZEKYZKQPSEJFR-UHFFFAOYSA-N
XLogP2.04
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-methoxy-4-(propan-2-ylsulfonylamino)benzoic acid
CID 60860077
5-chloro-4-(chlorosulfonylamino)-2-methoxybenzoic acid
CID 84760610
5-chloro-4-(ethylsulfonylamino)-2-methoxybenzoic acid
CID 43405044
5-chloro-2-methoxy-4-(2-methylsulfonylpropanoylamino)benzoic acid
CID 104517466
5-chloro-2-methoxy-4-(3-methoxypropylsulfonylamino)benzoic acid
CID 63290355
5-chloro-2-methoxy-4-(1H-pyrrol-3-ylsulfonylamino)benzoic acid
CID 43614478
4-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid
CID 79012377
2,4-difluoro-5-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid
CID 61455459
4-bromo-1-methoxy-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
CID 54967949
4-[[2-[acetyl(methyl)amino]acetyl]amino]-5-chloro-2-methoxybenzoic acid
CID 43614436
5-chloro-2-methoxy-4-[methoxy(methyl)sulfamoyl]benzoic acid
CID 146108647
5-chloro-2-methoxy-4-[(2-methoxy-2-methylpropanoyl)amino]benzoic acid
CID 103018243

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid?
The IUPAC name of 5-chloro-2-methoxy-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid (CID 61455915) is 5-chloro-2-methoxy-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-methoxy-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid?
The canonical SMILES for 5-chloro-2-methoxy-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid is COc1cc(NS(=O)(=O)N(C)C(C)C)c(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-methoxy-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid?
The InChIKey is MZEKYZKQPSEJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O5S/c1-7(2)15(3)21(18,19)14-10-6-11(20-4)8(12(16)17)5-9(10)13/h5-7,14H,1-4H3,(H,16,17).
What are the key properties of 5-chloro-2-methoxy-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid?
5-chloro-2-methoxy-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid has a molecular weight of 336.80 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid is sourced from PubChem (CID 61455915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).