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

C29H42N2O3S — CID 91478423

IUPAC[4-[3-[heptyl(heptylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
SMILESCCCCCCCNC(=O)N(CCCCCCC)c1cccc(Sc2ccc(OC(C)=O)cc2)c1
InChIInChI=1S/C29H42N2O3S/c1-4-6-8-10-12-21-30-29(33)31(22-13-11-9-7-5-2)25-15-14-16-28(23-25)35-27-19-17-26(18-20-27)34-24(3)32/h14-20,23H,4-13,21-22H2,1-3H3,(H,30,33)
InChIKeyOVFPCXHTXXTQIT-UHFFFAOYSA-N
MW498.73 g/mol
LogP8.22
Rot. Bonds16

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

[4-[3-[heptyl(heptylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate (PubChem CID 91478423) has the molecular formula C29H42N2O3S and a molecular weight of 498.73 g/mol. Its IUPAC name is [4-[3-[heptyl(heptylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate.

Molecular Properties

Compound Name[4-[3-[heptyl(heptylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
PubChem CID91478423
Molecular FormulaC29H42N2O3S
Molecular Weight498.73 g/mol
Exact Mass498.29
IUPAC Name[4-[3-[heptyl(heptylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
SMILESCCCCCCCNC(=O)N(CCCCCCC)c1cccc(Sc2ccc(OC(C)=O)cc2)c1
InChIInChI=1S/C29H42N2O3S/c1-4-6-8-10-12-21-30-29(33)31(22-13-11-9-7-5-2)25-15-14-16-28(23-25)35-27-19-17-26(18-20-27)34-24(3)32/h14-20,23H,4-13,21-22H2,1-3H3,(H,30,33)
InChIKeyOVFPCXHTXXTQIT-UHFFFAOYSA-N
XLogP8.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.73
LogP ≤ 58.22
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

[4-[3-[butylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl] acetate
CID 90862032
[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
CID 91167950
[3-[4-[heptyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
CID 10097645
[4-[3-(dibutylamino)phenyl]sulfanylphenyl] acetate
CID 91374265
ethyl 2-[4-[3-[hexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500692
2-[3-[4-[hexylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 10391439
2-[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 11743977
[4-[3-(butylamino)phenyl]sulfanylphenyl] acetate
CID 91607572
ethyl 2-[3-[4-[butyl(butylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
CID 10049016
2-[3-[3-[butyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 10027362
ethyl 2-[4-[3-[heptyl(phenylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500747
[4-[4-[butylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
CID 91237966

Frequently Asked Questions

What is the IUPAC name of [4-[3-[heptyl(heptylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate?
The IUPAC name of [4-[3-[heptyl(heptylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate (CID 91478423) is [4-[3-[heptyl(heptylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate.
What is the SMILES notation for [4-[3-[heptyl(heptylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate?
The canonical SMILES for [4-[3-[heptyl(heptylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate is CCCCCCCNC(=O)N(CCCCCCC)c1cccc(Sc2ccc(OC(C)=O)cc2)c1.
What is the InChIKey of [4-[3-[heptyl(heptylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate?
The InChIKey is OVFPCXHTXXTQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O3S/c1-4-6-8-10-12-21-30-29(33)31(22-13-11-9-7-5-2)25-15-14-16-28(23-25)35-27-19-17-26(18-20-27)34-24(3)32/h14-20,23H,4-13,21-22H2,1-3H3,(H,30,33).
What are the key properties of [4-[3-[heptyl(heptylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate?
[4-[3-[heptyl(heptylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate has a molecular weight of 498.73 g/mol, XLogP of 8.22, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[heptyl(heptylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate is sourced from PubChem (CID 91478423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).