3-(3-chloropropylsulfonylamino)-2-methylbenzoic acid

C11H14ClNO4S — CID 54877288

IUPAC3-(3-chloropropylsulfonylamino)-2-methylbenzoic acid
SMILESCc1c(NS(=O)(=O)CCCCl)cccc1C(=O)O
InChIInChI=1S/C11H14ClNO4S/c1-8-9(11(14)15)4-2-5-10(8)13-18(16,17)7-3-6-12/h2,4-5,13H,3,6-7H2,1H3,(H,14,15)
InChIKeyKUJUYIDMPKONCH-UHFFFAOYSA-N
MW291.76 g/mol
LogP2.06
Rot. Bonds6

About 3-(3-chloropropylsulfonylamino)-2-methylbenzoic acid

3-(3-chloropropylsulfonylamino)-2-methylbenzoic acid (PubChem CID 54877288) has the molecular formula C11H14ClNO4S and a molecular weight of 291.76 g/mol. Its IUPAC name is 3-(3-chloropropylsulfonylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(3-chloropropylsulfonylamino)-2-methylbenzoic acid
PubChem CID54877288
Molecular FormulaC11H14ClNO4S
Molecular Weight291.76 g/mol
Exact Mass291.03
IUPAC Name3-(3-chloropropylsulfonylamino)-2-methylbenzoic acid
SMILESCc1c(NS(=O)(=O)CCCCl)cccc1C(=O)O
InChIInChI=1S/C11H14ClNO4S/c1-8-9(11(14)15)4-2-5-10(8)13-18(16,17)7-3-6-12/h2,4-5,13H,3,6-7H2,1H3,(H,14,15)
InChIKeyKUJUYIDMPKONCH-UHFFFAOYSA-N
XLogP2.06
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(butylsulfonylamino)-2-methylbenzoic acid
CID 62033878
N-butan-2-yl-2-(3-chloropropylsulfonylamino)benzamide
CID 43653866
3-chloro-N-(3-hydroxy-2,4-dimethylphenyl)propane-1-sulfonamide
CID 54877724
3-[(3-carbamoyl-2-methylphenyl)sulfamoyl]propanoic acid
CID 43709519
3-chloro-N-(2-methylsulfonylphenyl)propane-1-sulfonamide
CID 43654272
3-(1-carboxyethylsulfonylamino)-2-methylbenzoic acid
CID 61454859
8-(propylsulfonylamino)naphthalene-1-carboxylic acid
CID 71683584
1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid
CID 174884619
3-chloro-N-(2-methoxyphenyl)propane-1-sulfonamide
CID 43653977
N-(3-chloro-2-methylphenyl)butane-1-sulfonamide
CID 22774000
3-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid
CID 60603862
4-[(2-methylphenyl)sulfamoyl]butanoic acid
CID 28513713

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropylsulfonylamino)-2-methylbenzoic acid?
The IUPAC name of 3-(3-chloropropylsulfonylamino)-2-methylbenzoic acid (CID 54877288) is 3-(3-chloropropylsulfonylamino)-2-methylbenzoic acid.
What is the SMILES notation for 3-(3-chloropropylsulfonylamino)-2-methylbenzoic acid?
The canonical SMILES for 3-(3-chloropropylsulfonylamino)-2-methylbenzoic acid is Cc1c(NS(=O)(=O)CCCCl)cccc1C(=O)O.
What is the InChIKey of 3-(3-chloropropylsulfonylamino)-2-methylbenzoic acid?
The InChIKey is KUJUYIDMPKONCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4S/c1-8-9(11(14)15)4-2-5-10(8)13-18(16,17)7-3-6-12/h2,4-5,13H,3,6-7H2,1H3,(H,14,15).
What are the key properties of 3-(3-chloropropylsulfonylamino)-2-methylbenzoic acid?
3-(3-chloropropylsulfonylamino)-2-methylbenzoic acid has a molecular weight of 291.76 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropylsulfonylamino)-2-methylbenzoic acid is sourced from PubChem (CID 54877288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).