3-[3-(2-chloroethylsulfonyl)propylamino]benzoic acid

C12H16ClNO4S — CID 54086500

IUPAC3-[3-(2-chloroethylsulfonyl)propylamino]benzoic acid
SMILESO=C(O)c1cccc(NCCCS(=O)(=O)CCCl)c1
InChIInChI=1S/C12H16ClNO4S/c13-5-8-19(17,18)7-2-6-14-11-4-1-3-10(9-11)12(15)16/h1,3-4,9,14H,2,5-8H2,(H,15,16)
InChIKeyLHXKESIATVWXAE-UHFFFAOYSA-N
MW305.78 g/mol
LogP1.84
Rot. Bonds8

About 3-[3-(2-chloroethylsulfonyl)propylamino]benzoic acid

3-[3-(2-chloroethylsulfonyl)propylamino]benzoic acid (PubChem CID 54086500) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 3-[3-(2-chloroethylsulfonyl)propylamino]benzoic acid.

Molecular Properties

Compound Name3-[3-(2-chloroethylsulfonyl)propylamino]benzoic acid
PubChem CID54086500
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name3-[3-(2-chloroethylsulfonyl)propylamino]benzoic acid
SMILESO=C(O)c1cccc(NCCCS(=O)(=O)CCCl)c1
InChIInChI=1S/C12H16ClNO4S/c13-5-8-19(17,18)7-2-6-14-11-4-1-3-10(9-11)12(15)16/h1,3-4,9,14H,2,5-8H2,(H,15,16)
InChIKeyLHXKESIATVWXAE-UHFFFAOYSA-N
XLogP1.84
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-hydroxypentylamino)benzoic acid
CID 107319684
4-[3-(2-chloroethylsulfonyl)propylamino]benzenesulfonic acid
CID 19078111
3-[2-(dimethylsulfamoyl)ethylamino]benzoic acid
CID 106342831
3-[2-(ethylsulfamoyl)ethylamino]benzoic acid
CID 106342809
3-(3-phenoxypropylamino)benzoic acid
CID 82096044
3-[(3-methoxy-3-methylbutyl)amino]benzoic acid
CID 106675116
3-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid
CID 102822571
3-(2-phenylethylamino)benzoic acid
CID 43139401
3-(methylsulfonylmethylamino)benzoic acid
CID 68815004
3-[2-(4-chlorophenyl)ethylamino]benzoic acid
CID 82538719
3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride
CID 67825046
3-(3-hydroxybutylamino)benzoic acid
CID 102823082

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloroethylsulfonyl)propylamino]benzoic acid?
The IUPAC name of 3-[3-(2-chloroethylsulfonyl)propylamino]benzoic acid (CID 54086500) is 3-[3-(2-chloroethylsulfonyl)propylamino]benzoic acid.
What is the SMILES notation for 3-[3-(2-chloroethylsulfonyl)propylamino]benzoic acid?
The canonical SMILES for 3-[3-(2-chloroethylsulfonyl)propylamino]benzoic acid is O=C(O)c1cccc(NCCCS(=O)(=O)CCCl)c1.
What is the InChIKey of 3-[3-(2-chloroethylsulfonyl)propylamino]benzoic acid?
The InChIKey is LHXKESIATVWXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c13-5-8-19(17,18)7-2-6-14-11-4-1-3-10(9-11)12(15)16/h1,3-4,9,14H,2,5-8H2,(H,15,16).
What are the key properties of 3-[3-(2-chloroethylsulfonyl)propylamino]benzoic acid?
3-[3-(2-chloroethylsulfonyl)propylamino]benzoic acid has a molecular weight of 305.78 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloroethylsulfonyl)propylamino]benzoic acid is sourced from PubChem (CID 54086500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).