3-(butylsulfonylamino)-2-methylbenzoic acid

C12H17NO4S — CID 62033878

IUPAC3-(butylsulfonylamino)-2-methylbenzoic acid
SMILESCCCCS(=O)(=O)Nc1cccc(C(=O)O)c1C
InChIInChI=1S/C12H17NO4S/c1-3-4-8-18(16,17)13-11-7-5-6-10(9(11)2)12(14)15/h5-7,13H,3-4,8H2,1-2H3,(H,14,15)
InChIKeyXJRPMYACQWHGHD-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.24
Rot. Bonds6

About 3-(butylsulfonylamino)-2-methylbenzoic acid

3-(butylsulfonylamino)-2-methylbenzoic acid (PubChem CID 62033878) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-(butylsulfonylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(butylsulfonylamino)-2-methylbenzoic acid
PubChem CID62033878
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name3-(butylsulfonylamino)-2-methylbenzoic acid
SMILESCCCCS(=O)(=O)Nc1cccc(C(=O)O)c1C
InChIInChI=1S/C12H17NO4S/c1-3-4-8-18(16,17)13-11-7-5-6-10(9(11)2)12(14)15/h5-7,13H,3-4,8H2,1-2H3,(H,14,15)
InChIKeyXJRPMYACQWHGHD-UHFFFAOYSA-N
XLogP2.24
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloropropylsulfonylamino)-2-methylbenzoic acid
CID 54877288
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2-(butylsulfonylamino)benzamide
CID 17376030
8-(propylsulfonylamino)naphthalene-1-carboxylic acid
CID 71683584
2-methyl-3-(pentylamino)benzoic acid
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3-[(3-carbamoyl-2-methylphenyl)sulfamoyl]propanoic acid
CID 43709519
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
N-(3-acetyl-2-bromophenyl)hexadecane-1-sulfonamide
CID 70579694
3-(1-carboxyethylsulfonylamino)-2-methylbenzoic acid
CID 61454859
N-[2-(methanesulfonamido)phenyl]butane-1-sulfonamide
CID 113093433
N-(2-aminophenyl)butane-1-sulfonamide
CID 16771337
N-(2-hydroxyphenyl)dodecane-1-sulfonamide
CID 3509562

Frequently Asked Questions

What is the IUPAC name of 3-(butylsulfonylamino)-2-methylbenzoic acid?
The IUPAC name of 3-(butylsulfonylamino)-2-methylbenzoic acid (CID 62033878) is 3-(butylsulfonylamino)-2-methylbenzoic acid.
What is the SMILES notation for 3-(butylsulfonylamino)-2-methylbenzoic acid?
The canonical SMILES for 3-(butylsulfonylamino)-2-methylbenzoic acid is CCCCS(=O)(=O)Nc1cccc(C(=O)O)c1C.
What is the InChIKey of 3-(butylsulfonylamino)-2-methylbenzoic acid?
The InChIKey is XJRPMYACQWHGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-3-4-8-18(16,17)13-11-7-5-6-10(9(11)2)12(14)15/h5-7,13H,3-4,8H2,1-2H3,(H,14,15).
What are the key properties of 3-(butylsulfonylamino)-2-methylbenzoic acid?
3-(butylsulfonylamino)-2-methylbenzoic acid has a molecular weight of 271.34 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylsulfonylamino)-2-methylbenzoic acid is sourced from PubChem (CID 62033878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).