4-methyl-3-(5-methylhexan-2-ylsulfamoyl)benzoic acid

C15H23NO4S — CID 43401328

IUPAC4-methyl-3-(5-methylhexan-2-ylsulfamoyl)benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NC(C)CCC(C)C
InChIInChI=1S/C15H23NO4S/c1-10(2)5-7-12(4)16-21(19,20)14-9-13(15(17)18)8-6-11(14)3/h6,8-10,12,16H,5,7H2,1-4H3,(H,17,18)
InChIKeyZFIAVIFBVLVTOS-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.80
Rot. Bonds7

About 4-methyl-3-(5-methylhexan-2-ylsulfamoyl)benzoic acid

4-methyl-3-(5-methylhexan-2-ylsulfamoyl)benzoic acid (PubChem CID 43401328) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-methyl-3-(5-methylhexan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(5-methylhexan-2-ylsulfamoyl)benzoic acid
PubChem CID43401328
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name4-methyl-3-(5-methylhexan-2-ylsulfamoyl)benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NC(C)CCC(C)C
InChIInChI=1S/C15H23NO4S/c1-10(2)5-7-12(4)16-21(19,20)14-9-13(15(17)18)8-6-11(14)3/h6,8-10,12,16H,5,7H2,1-4H3,(H,17,18)
InChIKeyZFIAVIFBVLVTOS-UHFFFAOYSA-N
XLogP2.80
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid
CID 43088942
5-amino-2-methyl-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 43576401
3-(dicyclopropylmethylsulfamoyl)-4-methylbenzoic acid
CID 60715494
3-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid
CID 43401355
3-[[(2R)-pentan-2-yl]sulfamoyl]-4-(propylamino)benzoic acid
CID 99980772
5-acetyl-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 39357441
4-bromo-3-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid
CID 83176533
3-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-4-(3-methylbutylamino)benzoic acid
CID 99981288
3-(4-hydroxybutan-2-ylsulfamoyl)-4,5-dimethylbenzoic acid
CID 83176295
4-[[(2S)-pentan-2-yl]amino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid
CID 99981030
4-(2-hydroxyethylamino)-3-(pentan-2-ylsulfamoyl)benzoic acid
CID 132651462
3-[(4-hydroxy-1-methoxybutan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 106155850

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(5-methylhexan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 4-methyl-3-(5-methylhexan-2-ylsulfamoyl)benzoic acid (CID 43401328) is 4-methyl-3-(5-methylhexan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-methyl-3-(5-methylhexan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 4-methyl-3-(5-methylhexan-2-ylsulfamoyl)benzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)NC(C)CCC(C)C.
What is the InChIKey of 4-methyl-3-(5-methylhexan-2-ylsulfamoyl)benzoic acid?
The InChIKey is ZFIAVIFBVLVTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-10(2)5-7-12(4)16-21(19,20)14-9-13(15(17)18)8-6-11(14)3/h6,8-10,12,16H,5,7H2,1-4H3,(H,17,18).
What are the key properties of 4-methyl-3-(5-methylhexan-2-ylsulfamoyl)benzoic acid?
4-methyl-3-(5-methylhexan-2-ylsulfamoyl)benzoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(5-methylhexan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 43401328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).