2-(3-methylbutylamino)-5-(methylsulfamoyl)benzoic acid

C13H20N2O4S — CID 45319790

IUPAC2-(3-methylbutylamino)-5-(methylsulfamoyl)benzoic acid
SMILESCNS(=O)(=O)c1ccc(NCCC(C)C)c(C(=O)O)c1
InChIInChI=1S/C13H20N2O4S/c1-9(2)6-7-15-12-5-4-10(20(18,19)14-3)8-11(12)13(16)17/h4-5,8-9,14-15H,6-7H2,1-3H3,(H,16,17)
InChIKeyVXYQNULVKFCLHH-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.75
Rot. Bonds7

About 2-(3-methylbutylamino)-5-(methylsulfamoyl)benzoic acid

2-(3-methylbutylamino)-5-(methylsulfamoyl)benzoic acid (PubChem CID 45319790) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-(3-methylbutylamino)-5-(methylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-(3-methylbutylamino)-5-(methylsulfamoyl)benzoic acid
PubChem CID45319790
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name2-(3-methylbutylamino)-5-(methylsulfamoyl)benzoic acid
SMILESCNS(=O)(=O)c1ccc(NCCC(C)C)c(C(=O)O)c1
InChIInChI=1S/C13H20N2O4S/c1-9(2)6-7-15-12-5-4-10(20(18,19)14-3)8-11(12)13(16)17/h4-5,8-9,14-15H,6-7H2,1-3H3,(H,16,17)
InChIKeyVXYQNULVKFCLHH-UHFFFAOYSA-N
XLogP1.75
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-2-(3-methylbutylamino)benzoic acid
CID 18802499
2-[2-(4-methoxyphenyl)ethylamino]-5-(3-methylbutylsulfamoyl)benzoic acid
CID 99986408
2-(butylamino)-5-(propan-2-ylsulfamoyl)benzoic acid
CID 99981727
5-[[(2R)-butan-2-yl]sulfamoyl]-2-(butylamino)benzoic acid
CID 99982166
2-(2-hydroxyethylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 132651451
2-(2-methylpropylamino)-5-(pentylsulfamoyl)benzoic acid
CID 99986187
5-(3-methylbutylsulfamoyl)-2-[[(2R)-oxolan-2-yl]methylamino]benzoic acid
CID 99986424
methyl 2-(3-methylbutylamino)-5-sulfamoylbenzoate
CID 47146285
2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid
CID 43216892
5-amino-2-(7-methyloctylamino)benzoic acid
CID 107817773
2-methyl-N-[(2R)-5-methylhexan-2-yl]-5-(methylsulfamoyl)benzamide
CID 30804825
2-(2-methoxyethylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
CID 99986909

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylamino)-5-(methylsulfamoyl)benzoic acid?
The IUPAC name of 2-(3-methylbutylamino)-5-(methylsulfamoyl)benzoic acid (CID 45319790) is 2-(3-methylbutylamino)-5-(methylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-(3-methylbutylamino)-5-(methylsulfamoyl)benzoic acid?
The canonical SMILES for 2-(3-methylbutylamino)-5-(methylsulfamoyl)benzoic acid is CNS(=O)(=O)c1ccc(NCCC(C)C)c(C(=O)O)c1.
What is the InChIKey of 2-(3-methylbutylamino)-5-(methylsulfamoyl)benzoic acid?
The InChIKey is VXYQNULVKFCLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-9(2)6-7-15-12-5-4-10(20(18,19)14-3)8-11(12)13(16)17/h4-5,8-9,14-15H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 2-(3-methylbutylamino)-5-(methylsulfamoyl)benzoic acid?
2-(3-methylbutylamino)-5-(methylsulfamoyl)benzoic acid has a molecular weight of 300.38 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylamino)-5-(methylsulfamoyl)benzoic acid is sourced from PubChem (CID 45319790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).