3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[2-[2-[2-(dimethylamino)ethoxy]phenyl]ethyl]phenyl]propanoic acid

C29H35ClN2O5S — CID 11295930

IUPAC3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[2-[2-[2-(dimethylamino)ethoxy]phenyl]ethyl]phenyl]propanoic acid
SMILESCN(C)CCOc1ccccc1CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(CCC(=O)O)c1
InChIInChI=1S/C29H35ClN2O5S/c1-32(2)17-18-37-28-6-4-3-5-25(28)9-7-22-19-23(8-14-29(33)34)21-24(20-22)15-16-31-38(35,36)27-12-10-26(30)11-13-27/h3-6,10-13,19-21,31H,7-9,14-18H2,1-2H3,(H,33,34)
InChIKeyHEKGBZSGYHVJLI-UHFFFAOYSA-N
MW559.13 g/mol
LogP4.60
Rot. Bonds15

About 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[2-[2-[2-(dimethylamino)ethoxy]phenyl]ethyl]phenyl]propanoic acid

3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[2-[2-[2-(dimethylamino)ethoxy]phenyl]ethyl]phenyl]propanoic acid (PubChem CID 11295930) has the molecular formula C29H35ClN2O5S and a molecular weight of 559.13 g/mol. Its IUPAC name is 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[2-[2-[2-(dimethylamino)ethoxy]phenyl]ethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[2-[2-[2-(dimethylamino)ethoxy]phenyl]ethyl]phenyl]propanoic acid
PubChem CID11295930
Molecular FormulaC29H35ClN2O5S
Molecular Weight559.13 g/mol
Exact Mass558.20
IUPAC Name3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[2-[2-[2-(dimethylamino)ethoxy]phenyl]ethyl]phenyl]propanoic acid
SMILESCN(C)CCOc1ccccc1CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(CCC(=O)O)c1
InChIInChI=1S/C29H35ClN2O5S/c1-32(2)17-18-37-28-6-4-3-5-25(28)9-7-22-19-23(8-14-29(33)34)21-24(20-22)15-16-31-38(35,36)27-12-10-26(30)11-13-27/h3-6,10-13,19-21,31H,7-9,14-18H2,1-2H3,(H,33,34)
InChIKeyHEKGBZSGYHVJLI-UHFFFAOYSA-N
XLogP4.60
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.13
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[2-[2-[2-(dimethylamino)ethoxy]phenyl]ethyl]phenyl]propanoic acid with MolForge

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Related Compounds

3-[3-[2-[2-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]phenyl]ethyl]-5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid;hydrochloride
CID 70026536
3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid
CID 19388113
3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-methylsulfonylbenzoyl)phenyl]propanoic acid
CID 19962400
2-[2-[2-(3-chlorophenyl)ethyl]phenoxy]-N,N-dimethylethanamine
CID 11197455
3-[2-[2-(dimethylamino)ethoxy]phenyl]propanoyl chloride
CID 39260422
3-(2-chlorophenoxy)-N-[4-(2-phenylethylsulfamoyl)phenyl]propanamide
CID 108802323
4-amino-N-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]ethyl]benzenesulfonamide
CID 20990028
acetonitrile;4-chloro-N-(2-phenylethyl)benzenesulfonamide;hydrate
CID 174293454
2-[2-[2-[4-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid
CID 68687829
4-chloro-N-[2-[4-(dimethylamino)phenyl]ethyl]benzenesulfonamide
CID 16890429
3-[3-[2-(benzenesulfonamido)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 10764803
4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-benzofuran-2-carboxylic acid
CID 14476316

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[2-[2-[2-(dimethylamino)ethoxy]phenyl]ethyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[2-[2-[2-(dimethylamino)ethoxy]phenyl]ethyl]phenyl]propanoic acid (CID 11295930) is 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[2-[2-[2-(dimethylamino)ethoxy]phenyl]ethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[2-[2-[2-(dimethylamino)ethoxy]phenyl]ethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[2-[2-[2-(dimethylamino)ethoxy]phenyl]ethyl]phenyl]propanoic acid is CN(C)CCOc1ccccc1CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[2-[2-[2-(dimethylamino)ethoxy]phenyl]ethyl]phenyl]propanoic acid?
The InChIKey is HEKGBZSGYHVJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN2O5S/c1-32(2)17-18-37-28-6-4-3-5-25(28)9-7-22-19-23(8-14-29(33)34)21-24(20-22)15-16-31-38(35,36)27-12-10-26(30)11-13-27/h3-6,10-13,19-21,31H,7-9,14-18H2,1-2H3,(H,33,34).
What are the key properties of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[2-[2-[2-(dimethylamino)ethoxy]phenyl]ethyl]phenyl]propanoic acid?
3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[2-[2-[2-(dimethylamino)ethoxy]phenyl]ethyl]phenyl]propanoic acid has a molecular weight of 559.13 g/mol, XLogP of 4.60, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-[2-[2-[2-(dimethylamino)ethoxy]phenyl]ethyl]phenyl]propanoic acid is sourced from PubChem (CID 11295930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).