3-[2-(4-chlorophenyl)sulfonylethyl-ethylamino]propanoic acid

C13H18ClNO4S — CID 61010760

IUPAC3-[2-(4-chlorophenyl)sulfonylethyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)CCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO4S/c1-2-15(8-7-13(16)17)9-10-20(18,19)12-5-3-11(14)4-6-12/h3-6H,2,7-10H2,1H3,(H,16,17)
InChIKeyGWWSGLDZISPMIB-UHFFFAOYSA-N
MW319.81 g/mol
LogP1.91
Rot. Bonds8

About 3-[2-(4-chlorophenyl)sulfonylethyl-ethylamino]propanoic acid

3-[2-(4-chlorophenyl)sulfonylethyl-ethylamino]propanoic acid (PubChem CID 61010760) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)sulfonylethyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)sulfonylethyl-ethylamino]propanoic acid
PubChem CID61010760
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name3-[2-(4-chlorophenyl)sulfonylethyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)CCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO4S/c1-2-15(8-7-13(16)17)9-10-20(18,19)12-5-3-11(14)4-6-12/h3-6H,2,7-10H2,1H3,(H,16,17)
InChIKeyGWWSGLDZISPMIB-UHFFFAOYSA-N
XLogP1.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[2-(4-bromophenyl)sulfonylethyl]-N'-ethylethane-1,2-diamine
CID 114231205
2-(4-chlorophenyl)sulfonylethylcarbamic acid
CID 54308728
3-(4-propylsulfonylphenyl)propanoic acid
CID 43140837
2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenyl]acetic acid
CID 15612083
N-(3-aminopropyl)-3-(4-chlorophenyl)sulfonyl-N-methylpropanamide
CID 64698778
2-(4-chlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine
CID 38369038
2-(4-chlorophenyl)sulfonyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine
CID 38369037
1-[2-(4-chlorophenyl)sulfonylethyl]-3-(3,4-dichlorophenyl)-1-ethylthiourea
CID 2818823
1-(2-bromoethylsulfonyl)-4-chlorobenzene
CID 18526465
3-[3-(4-chlorophenyl)propyl-methylamino]propanoic acid
CID 19776431
N-(4-chlorophenyl)-3-(diethylamino)propanamide
CID 109030730
2-bromo-5-[2-(diethylamino)ethylsulfonyl]benzoic acid
CID 43140621

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)sulfonylethyl-ethylamino]propanoic acid?
The IUPAC name of 3-[2-(4-chlorophenyl)sulfonylethyl-ethylamino]propanoic acid (CID 61010760) is 3-[2-(4-chlorophenyl)sulfonylethyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[2-(4-chlorophenyl)sulfonylethyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[2-(4-chlorophenyl)sulfonylethyl-ethylamino]propanoic acid is CCN(CCC(=O)O)CCS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)sulfonylethyl-ethylamino]propanoic acid?
The InChIKey is GWWSGLDZISPMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-2-15(8-7-13(16)17)9-10-20(18,19)12-5-3-11(14)4-6-12/h3-6H,2,7-10H2,1H3,(H,16,17).
What are the key properties of 3-[2-(4-chlorophenyl)sulfonylethyl-ethylamino]propanoic acid?
3-[2-(4-chlorophenyl)sulfonylethyl-ethylamino]propanoic acid has a molecular weight of 319.81 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)sulfonylethyl-ethylamino]propanoic acid is sourced from PubChem (CID 61010760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).