2-[4-[3-[bis(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid

C32H33NO2S — CID 10323532

IUPAC2-[4-[3-[bis(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(Sc2cccc(N(CCCc3ccccc3)CCCc3ccccc3)c2)cc1
InChIInChI=1S/C32H33NO2S/c34-32(35)24-28-18-20-30(21-19-28)36-31-17-7-16-29(25-31)33(22-8-14-26-10-3-1-4-11-26)23-9-15-27-12-5-2-6-13-27/h1-7,10-13,16-21,25H,8-9,14-15,22-24H2,(H,34,35)
InChIKeyVHJCLERCZADEGT-UHFFFAOYSA-N
MW495.69 g/mol
LogP7.54
Rot. Bonds13

About 2-[4-[3-[bis(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid

2-[4-[3-[bis(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid (PubChem CID 10323532) has the molecular formula C32H33NO2S and a molecular weight of 495.69 g/mol. Its IUPAC name is 2-[4-[3-[bis(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[bis(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid
PubChem CID10323532
Molecular FormulaC32H33NO2S
Molecular Weight495.69 g/mol
Exact Mass495.22
IUPAC Name2-[4-[3-[bis(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(Sc2cccc(N(CCCc3ccccc3)CCCc3ccccc3)c2)cc1
InChIInChI=1S/C32H33NO2S/c34-32(35)24-28-18-20-30(21-19-28)36-31-17-7-16-29(25-31)33(22-8-14-26-10-3-1-4-11-26)23-9-15-27-12-5-2-6-13-27/h1-7,10-13,16-21,25H,8-9,14-15,22-24H2,(H,34,35)
InChIKeyVHJCLERCZADEGT-UHFFFAOYSA-N
XLogP7.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.69
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[3-[(2-nitrophenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 10370085
2-[3-[4-[hexylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 10391439
2-[3-[3-[butyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 10027362
[4-[3-(dibutylamino)phenyl]sulfanylphenyl] acetate
CID 91374265
2-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid
CID 91875732
20-(4-phenylsulfanylphenyl)icosanoic acid
CID 173410198
2-[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 11743977
2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid
CID 64926976
2-[3-[3-[cyclohexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 10368241
ethyl 2-[4-[3-[hexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500692
2-[N-(4-phenylbutyl)anilino]acetic acid
CID 114334085
2-[4-(3-fluoro-4-iodophenyl)sulfanylphenyl]acetic acid
CID 91878000

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[bis(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-[3-[bis(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid (CID 10323532) is 2-[4-[3-[bis(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-[bis(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-[3-[bis(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid is O=C(O)Cc1ccc(Sc2cccc(N(CCCc3ccccc3)CCCc3ccccc3)c2)cc1.
What is the InChIKey of 2-[4-[3-[bis(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid?
The InChIKey is VHJCLERCZADEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO2S/c34-32(35)24-28-18-20-30(21-19-28)36-31-17-7-16-29(25-31)33(22-8-14-26-10-3-1-4-11-26)23-9-15-27-12-5-2-6-13-27/h1-7,10-13,16-21,25H,8-9,14-15,22-24H2,(H,34,35).
What are the key properties of 2-[4-[3-[bis(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid?
2-[4-[3-[bis(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid has a molecular weight of 495.69 g/mol, XLogP of 7.54, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[bis(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 10323532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).