4-[3-(2-chloroethylsulfonyl)propylamino]benzenesulfonic acid

C11H16ClNO5S2 — CID 19078111

IUPAC4-[3-(2-chloroethylsulfonyl)propylamino]benzenesulfonic acid
SMILESO=S(=O)(CCCl)CCCNc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H16ClNO5S2/c12-6-9-19(14,15)8-1-7-13-10-2-4-11(5-3-10)20(16,17)18/h2-5,13H,1,6-9H2,(H,16,17,18)
InChIKeyOINFIAJYOYQWTK-UHFFFAOYSA-N
MW341.84 g/mol
LogP1.39
Rot. Bonds8

About 4-[3-(2-chloroethylsulfonyl)propylamino]benzenesulfonic acid

4-[3-(2-chloroethylsulfonyl)propylamino]benzenesulfonic acid (PubChem CID 19078111) has the molecular formula C11H16ClNO5S2 and a molecular weight of 341.84 g/mol. Its IUPAC name is 4-[3-(2-chloroethylsulfonyl)propylamino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[3-(2-chloroethylsulfonyl)propylamino]benzenesulfonic acid
PubChem CID19078111
Molecular FormulaC11H16ClNO5S2
Molecular Weight341.84 g/mol
Exact Mass341.02
IUPAC Name4-[3-(2-chloroethylsulfonyl)propylamino]benzenesulfonic acid
SMILESO=S(=O)(CCCl)CCCNc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H16ClNO5S2/c12-6-9-19(14,15)8-1-7-13-10-2-4-11(5-3-10)20(16,17)18/h2-5,13H,1,6-9H2,(H,16,17,18)
InChIKeyOINFIAJYOYQWTK-UHFFFAOYSA-N
XLogP1.39
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2-chloroethylsulfonyl)propylamino]benzoic acid
CID 54086500
4-[2-(2-aminoethylamino)ethylamino]benzenesulfonic acid
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CID 18927034
N-(3-chloropropyl)-4-ethylsulfonylaniline
CID 65029662
4-(2-cyanoethylamino)benzenesulfonic acid
CID 82041013
4-[[4-(hexylamino)phenyl]diazenyl]benzenesulfonic acid
CID 100963290
4-(5-chloropentylamino)-N,N-dimethylbenzenesulfonamide
CID 107320547
3-(4-iodoanilino)propane-1-sulfonic acid
CID 14763212
4-N-(3-butylsulfonylpropyl)benzene-1,4-diamine
CID 58586711
4-(4-propylsulfonylanilino)butan-1-ol
CID 106842632
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CID 65030404
N-(3-pentylsulfonylpropyl)aniline
CID 107757198

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloroethylsulfonyl)propylamino]benzenesulfonic acid?
The IUPAC name of 4-[3-(2-chloroethylsulfonyl)propylamino]benzenesulfonic acid (CID 19078111) is 4-[3-(2-chloroethylsulfonyl)propylamino]benzenesulfonic acid.
What is the SMILES notation for 4-[3-(2-chloroethylsulfonyl)propylamino]benzenesulfonic acid?
The canonical SMILES for 4-[3-(2-chloroethylsulfonyl)propylamino]benzenesulfonic acid is O=S(=O)(CCCl)CCCNc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[3-(2-chloroethylsulfonyl)propylamino]benzenesulfonic acid?
The InChIKey is OINFIAJYOYQWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO5S2/c12-6-9-19(14,15)8-1-7-13-10-2-4-11(5-3-10)20(16,17)18/h2-5,13H,1,6-9H2,(H,16,17,18).
What are the key properties of 4-[3-(2-chloroethylsulfonyl)propylamino]benzenesulfonic acid?
4-[3-(2-chloroethylsulfonyl)propylamino]benzenesulfonic acid has a molecular weight of 341.84 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloroethylsulfonyl)propylamino]benzenesulfonic acid is sourced from PubChem (CID 19078111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).