[3-[4-[heptyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate

C30H36N2O3S — CID 10097645

IUPAC[3-[4-[heptyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
SMILESCCCCCCCN(C(=O)NCCc1ccccc1)c1ccc(Sc2cccc(OC(C)=O)c2)cc1
InChIInChI=1S/C30H36N2O3S/c1-3-4-5-6-10-22-32(30(34)31-21-20-25-12-8-7-9-13-25)26-16-18-28(19-17-26)36-29-15-11-14-27(23-29)35-24(2)33/h7-9,11-19,23H,3-6,10,20-22H2,1-2H3,(H,31,34)
InChIKeyINPXIDFNZOKNAN-UHFFFAOYSA-N
MW504.70 g/mol
LogP7.49
Rot. Bonds13

About [3-[4-[heptyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate

[3-[4-[heptyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate (PubChem CID 10097645) has the molecular formula C30H36N2O3S and a molecular weight of 504.70 g/mol. Its IUPAC name is [3-[4-[heptyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate.

Molecular Properties

Compound Name[3-[4-[heptyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
PubChem CID10097645
Molecular FormulaC30H36N2O3S
Molecular Weight504.70 g/mol
Exact Mass504.24
IUPAC Name[3-[4-[heptyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
SMILESCCCCCCCN(C(=O)NCCc1ccccc1)c1ccc(Sc2cccc(OC(C)=O)c2)cc1
InChIInChI=1S/C30H36N2O3S/c1-3-4-5-6-10-22-32(30(34)31-21-20-25-12-8-7-9-13-25)26-16-18-28(19-17-26)36-29-15-11-14-27(23-29)35-24(2)33/h7-9,11-19,23H,3-6,10,20-22H2,1-2H3,(H,31,34)
InChIKeyINPXIDFNZOKNAN-UHFFFAOYSA-N
XLogP7.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.70
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-[hexylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 10391439
[4-[3-[butylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl] acetate
CID 90862032
[4-[3-[heptyl(heptylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
CID 91478423
2-[3-[3-[butyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 10027362
[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
CID 91167950
ethyl 2-[4-[3-[hexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500692
ethyl 2-[3-[4-[butyl(butylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
CID 10049016
[4-[4-[butylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
CID 91237966
[4-[4-[benzylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate
CID 90692041
2-[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 11743977
ethyl 2-[4-[3-[heptyl(phenylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500747
[4-[3-(dibutylamino)phenyl]sulfanylphenyl] acetate
CID 91374265

Frequently Asked Questions

What is the IUPAC name of [3-[4-[heptyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate?
The IUPAC name of [3-[4-[heptyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate (CID 10097645) is [3-[4-[heptyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate.
What is the SMILES notation for [3-[4-[heptyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate?
The canonical SMILES for [3-[4-[heptyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate is CCCCCCCN(C(=O)NCCc1ccccc1)c1ccc(Sc2cccc(OC(C)=O)c2)cc1.
What is the InChIKey of [3-[4-[heptyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate?
The InChIKey is INPXIDFNZOKNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3S/c1-3-4-5-6-10-22-32(30(34)31-21-20-25-12-8-7-9-13-25)26-16-18-28(19-17-26)36-29-15-11-14-27(23-29)35-24(2)33/h7-9,11-19,23H,3-6,10,20-22H2,1-2H3,(H,31,34).
What are the key properties of [3-[4-[heptyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate?
[3-[4-[heptyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate has a molecular weight of 504.70 g/mol, XLogP of 7.49, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[heptyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate is sourced from PubChem (CID 10097645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).