3-methoxy-4-[methyl(3-methylbutyl)sulfamoyl]benzoic acid

C14H21NO5S — CID 102694750

IUPAC3-methoxy-4-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)N(C)CCC(C)C
InChIInChI=1S/C14H21NO5S/c1-10(2)7-8-15(3)21(18,19)13-6-5-11(14(16)17)9-12(13)20-4/h5-6,9-10H,7-8H2,1-4H3,(H,16,17)
InChIKeyMZRHLBNXXTUNLD-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.06
Rot. Bonds7

About 3-methoxy-4-[methyl(3-methylbutyl)sulfamoyl]benzoic acid

3-methoxy-4-[methyl(3-methylbutyl)sulfamoyl]benzoic acid (PubChem CID 102694750) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-methoxy-4-[methyl(3-methylbutyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
PubChem CID102694750
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name3-methoxy-4-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)N(C)CCC(C)C
InChIInChI=1S/C14H21NO5S/c1-10(2)7-8-15(3)21(18,19)13-6-5-11(14(16)17)9-12(13)20-4/h5-6,9-10H,7-8H2,1-4H3,(H,16,17)
InChIKeyMZRHLBNXXTUNLD-UHFFFAOYSA-N
XLogP2.06
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-hydroxypropyl(methyl)sulfamoyl]-4-methoxybenzoic acid
CID 62335009
4-[butan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid
CID 102694697
4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid
CID 102695383
2,4-dimethyl-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 60950087
4-(dicyclopropylsulfamoyl)-3-methoxybenzoic acid
CID 136570730
4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 102695016
4-methoxy-3-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43215464
3-amino-4-[2-hydroxypropyl(methyl)sulfamoyl]benzoic acid
CID 81471129
4-amino-2-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 102931062
N-(3-amino-4-methylpentyl)-4-chloro-2-methoxy-N-methylbenzenesulfonamide
CID 115317679
4-[(2,4-dimethoxyphenyl)sulfonyl-methylamino]butanoic acid
CID 43238128
3-methoxy-4-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 102695281

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[methyl(3-methylbutyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-methoxy-4-[methyl(3-methylbutyl)sulfamoyl]benzoic acid (CID 102694750) is 3-methoxy-4-[methyl(3-methylbutyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[methyl(3-methylbutyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-methoxy-4-[methyl(3-methylbutyl)sulfamoyl]benzoic acid is COc1cc(C(=O)O)ccc1S(=O)(=O)N(C)CCC(C)C.
What is the InChIKey of 3-methoxy-4-[methyl(3-methylbutyl)sulfamoyl]benzoic acid?
The InChIKey is MZRHLBNXXTUNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-10(2)7-8-15(3)21(18,19)13-6-5-11(14(16)17)9-12(13)20-4/h5-6,9-10H,7-8H2,1-4H3,(H,16,17).
What are the key properties of 3-methoxy-4-[methyl(3-methylbutyl)sulfamoyl]benzoic acid?
3-methoxy-4-[methyl(3-methylbutyl)sulfamoyl]benzoic acid has a molecular weight of 315.39 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[methyl(3-methylbutyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 102694750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).