2-[2-(2-chloroethylsulfonyl)ethylamino]benzoic acid

C11H14ClNO4S — CID 173307369

IUPAC2-[2-(2-chloroethylsulfonyl)ethylamino]benzoic acid
SMILESO=C(O)c1ccccc1NCCS(=O)(=O)CCCl
InChIInChI=1S/C11H14ClNO4S/c12-5-7-18(16,17)8-6-13-10-4-2-1-3-9(10)11(14)15/h1-4,13H,5-8H2,(H,14,15)
InChIKeySIEAECXRQFRMMM-UHFFFAOYSA-N
MW291.76 g/mol
LogP1.45
Rot. Bonds7

About 2-[2-(2-chloroethylsulfonyl)ethylamino]benzoic acid

2-[2-(2-chloroethylsulfonyl)ethylamino]benzoic acid (PubChem CID 173307369) has the molecular formula C11H14ClNO4S and a molecular weight of 291.76 g/mol. Its IUPAC name is 2-[2-(2-chloroethylsulfonyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-chloroethylsulfonyl)ethylamino]benzoic acid
PubChem CID173307369
Molecular FormulaC11H14ClNO4S
Molecular Weight291.76 g/mol
Exact Mass291.03
IUPAC Name2-[2-(2-chloroethylsulfonyl)ethylamino]benzoic acid
SMILESO=C(O)c1ccccc1NCCS(=O)(=O)CCCl
InChIInChI=1S/C11H14ClNO4S/c12-5-7-18(16,17)8-6-13-10-4-2-1-3-9(10)11(14)15/h1-4,13H,5-8H2,(H,14,15)
InChIKeySIEAECXRQFRMMM-UHFFFAOYSA-N
XLogP1.45
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylsulfonylethylamino)benzoic acid
CID 62230522
2-(2-sulfamoylethylamino)benzoic acid
CID 62231211
2-(tetradecylamino)benzoic acid
CID 15090293
2-oxo-2-[2-(3-sulfopropylamino)phenyl]acetic acid
CID 87881552
2-[2-(2-methoxyethoxy)ethylamino]benzoic acid
CID 62230020
2-(chloromethyl)-N-(2-propylsulfonylethyl)aniline
CID 106730989
2-(3-phenylbutylamino)benzoic acid
CID 63423081
2-bromo-6-(2-ethylsulfonylethylamino)benzoic acid
CID 114112444
2-[(4-methylsulfonylphenyl)methylamino]benzoic acid
CID 62232382
2-[[(Z)-3-chlorobut-2-enyl]amino]benzoic acid
CID 135564271
2-(5-chloropentanoylamino)benzoic acid
CID 61251047
2-[2-(2,5-dichlorophenoxy)ethylamino]benzoic acid
CID 18802325

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloroethylsulfonyl)ethylamino]benzoic acid?
The IUPAC name of 2-[2-(2-chloroethylsulfonyl)ethylamino]benzoic acid (CID 173307369) is 2-[2-(2-chloroethylsulfonyl)ethylamino]benzoic acid.
What is the SMILES notation for 2-[2-(2-chloroethylsulfonyl)ethylamino]benzoic acid?
The canonical SMILES for 2-[2-(2-chloroethylsulfonyl)ethylamino]benzoic acid is O=C(O)c1ccccc1NCCS(=O)(=O)CCCl.
What is the InChIKey of 2-[2-(2-chloroethylsulfonyl)ethylamino]benzoic acid?
The InChIKey is SIEAECXRQFRMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4S/c12-5-7-18(16,17)8-6-13-10-4-2-1-3-9(10)11(14)15/h1-4,13H,5-8H2,(H,14,15).
What are the key properties of 2-[2-(2-chloroethylsulfonyl)ethylamino]benzoic acid?
2-[2-(2-chloroethylsulfonyl)ethylamino]benzoic acid has a molecular weight of 291.76 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloroethylsulfonyl)ethylamino]benzoic acid is sourced from PubChem (CID 173307369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).