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

C26H36N2O3S — CID 90862032

IUPAC[4-[3-[butylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl] acetate
SMILESCCCCCCCN(C(=O)NCCCC)c1cccc(Sc2ccc(OC(C)=O)cc2)c1
InChIInChI=1S/C26H36N2O3S/c1-4-6-8-9-10-19-28(26(30)27-18-7-5-2)22-12-11-13-25(20-22)32-24-16-14-23(15-17-24)31-21(3)29/h11-17,20H,4-10,18-19H2,1-3H3,(H,27,30)
InChIKeyMWHXLGWDQZAODE-UHFFFAOYSA-N
MW456.65 g/mol
LogP7.05
Rot. Bonds13

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

[4-[3-[butylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl] acetate (PubChem CID 90862032) has the molecular formula C26H36N2O3S and a molecular weight of 456.65 g/mol. Its IUPAC name is [4-[3-[butylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl] acetate.

Molecular Properties

Compound Name[4-[3-[butylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl] acetate
PubChem CID90862032
Molecular FormulaC26H36N2O3S
Molecular Weight456.65 g/mol
Exact Mass456.24
IUPAC Name[4-[3-[butylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl] acetate
SMILESCCCCCCCN(C(=O)NCCCC)c1cccc(Sc2ccc(OC(C)=O)cc2)c1
InChIInChI=1S/C26H36N2O3S/c1-4-6-8-9-10-19-28(26(30)27-18-7-5-2)22-12-11-13-25(20-22)32-24-16-14-23(15-17-24)31-21(3)29/h11-17,20H,4-10,18-19H2,1-3H3,(H,27,30)
InChIKeyMWHXLGWDQZAODE-UHFFFAOYSA-N
XLogP7.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.65
LogP ≤ 57.05
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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Frequently Asked Questions

What is the IUPAC name of [4-[3-[butylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl] acetate?
The IUPAC name of [4-[3-[butylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl] acetate (CID 90862032) is [4-[3-[butylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl] acetate.
What is the SMILES notation for [4-[3-[butylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl] acetate?
The canonical SMILES for [4-[3-[butylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl] acetate is CCCCCCCN(C(=O)NCCCC)c1cccc(Sc2ccc(OC(C)=O)cc2)c1.
What is the InChIKey of [4-[3-[butylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl] acetate?
The InChIKey is MWHXLGWDQZAODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3S/c1-4-6-8-9-10-19-28(26(30)27-18-7-5-2)22-12-11-13-25(20-22)32-24-16-14-23(15-17-24)31-21(3)29/h11-17,20H,4-10,18-19H2,1-3H3,(H,27,30).
What are the key properties of [4-[3-[butylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl] acetate?
[4-[3-[butylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl] acetate has a molecular weight of 456.65 g/mol, XLogP of 7.05, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[butylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl] acetate is sourced from PubChem (CID 90862032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).