3-[4-[3-[(4-phenylphenyl)sulfonyl-propylamino]propyl]phenyl]propanoic acid

C27H31NO4S — CID 58712936

IUPAC3-[4-[3-[(4-phenylphenyl)sulfonyl-propylamino]propyl]phenyl]propanoic acid
SMILESCCCN(CCCc1ccc(CCC(=O)O)cc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H31NO4S/c1-2-20-28(21-6-7-22-10-12-23(13-11-22)14-19-27(29)30)33(31,32)26-17-15-25(16-18-26)24-8-4-3-5-9-24/h3-5,8-13,15-18H,2,6-7,14,19-21H2,1H3,(H,29,30)
InChIKeyRDRVEKMKTSCIGN-UHFFFAOYSA-N
MW465.62 g/mol
LogP5.40
Rot. Bonds12

About 3-[4-[3-[(4-phenylphenyl)sulfonyl-propylamino]propyl]phenyl]propanoic acid

3-[4-[3-[(4-phenylphenyl)sulfonyl-propylamino]propyl]phenyl]propanoic acid (PubChem CID 58712936) has the molecular formula C27H31NO4S and a molecular weight of 465.62 g/mol. Its IUPAC name is 3-[4-[3-[(4-phenylphenyl)sulfonyl-propylamino]propyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[(4-phenylphenyl)sulfonyl-propylamino]propyl]phenyl]propanoic acid
PubChem CID58712936
Molecular FormulaC27H31NO4S
Molecular Weight465.62 g/mol
Exact Mass465.20
IUPAC Name3-[4-[3-[(4-phenylphenyl)sulfonyl-propylamino]propyl]phenyl]propanoic acid
SMILESCCCN(CCCc1ccc(CCC(=O)O)cc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H31NO4S/c1-2-20-28(21-6-7-22-10-12-23(13-11-22)14-19-27(29)30)33(31,32)26-17-15-25(16-18-26)24-8-4-3-5-9-24/h3-5,8-13,15-18H,2,6-7,14,19-21H2,1H3,(H,29,30)
InChIKeyRDRVEKMKTSCIGN-UHFFFAOYSA-N
XLogP5.40
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl-(4-hexylphenyl)sulfonylamino]propanoic acid
CID 84557829
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
N,N-dipropylbenzenesulfonamide
CID 4053954
3-[4-(4-heptylphenyl)phenyl]propanoic acid
CID 21182264
4-(8-aminooctyl)-N,N-dipropylbenzenesulfonamide
CID 162429714
N,N-dipropylbenzenesulfonamide;dihydrochloride
CID 142038428
3-(4-propylsulfonylphenyl)propanoic acid
CID 43140837
3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid
CID 21496766
ethyl 3-[(4-hexylphenyl)sulfonyl-propylamino]propanoate
CID 84557777
3-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]propanoic acid
CID 54876098
6-[[4-(dipropylsulfamoyl)benzoyl]-methylamino]hexanoic acid
CID 166922498
N-(2-aminoethyl)-N,4-dipropylbenzenesulfonamide
CID 61350112

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(4-phenylphenyl)sulfonyl-propylamino]propyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[(4-phenylphenyl)sulfonyl-propylamino]propyl]phenyl]propanoic acid (CID 58712936) is 3-[4-[3-[(4-phenylphenyl)sulfonyl-propylamino]propyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[(4-phenylphenyl)sulfonyl-propylamino]propyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[(4-phenylphenyl)sulfonyl-propylamino]propyl]phenyl]propanoic acid is CCCN(CCCc1ccc(CCC(=O)O)cc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-[4-[3-[(4-phenylphenyl)sulfonyl-propylamino]propyl]phenyl]propanoic acid?
The InChIKey is RDRVEKMKTSCIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4S/c1-2-20-28(21-6-7-22-10-12-23(13-11-22)14-19-27(29)30)33(31,32)26-17-15-25(16-18-26)24-8-4-3-5-9-24/h3-5,8-13,15-18H,2,6-7,14,19-21H2,1H3,(H,29,30).
What are the key properties of 3-[4-[3-[(4-phenylphenyl)sulfonyl-propylamino]propyl]phenyl]propanoic acid?
3-[4-[3-[(4-phenylphenyl)sulfonyl-propylamino]propyl]phenyl]propanoic acid has a molecular weight of 465.62 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[(4-phenylphenyl)sulfonyl-propylamino]propyl]phenyl]propanoic acid is sourced from PubChem (CID 58712936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).