[2-(acetyloxymethyl)-2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]butyl] acetate

C28H29ClFNO4S — CID 143570744

IUPAC[2-(acetyloxymethyl)-2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]butyl] acetate
SMILESCC(=O)OCC(N)(CCc1ccc(-c2ccc(Sc3ccc(C)cc3)cc2F)cc1Cl)COC(C)=O
InChIInChI=1S/C28H29ClFNO4S/c1-18-4-8-23(9-5-18)36-24-10-11-25(27(30)15-24)22-7-6-21(26(29)14-22)12-13-28(31,16-34-19(2)32)17-35-20(3)33/h4-11,14-15H,12-13,16-17,31H2,1-3H3
InChIKeyHTPOGPYBYPNGRN-UHFFFAOYSA-N
MW530.06 g/mol
LogP6.36
Rot. Bonds10

About [2-(acetyloxymethyl)-2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]butyl] acetate

[2-(acetyloxymethyl)-2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]butyl] acetate (PubChem CID 143570744) has the molecular formula C28H29ClFNO4S and a molecular weight of 530.06 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]butyl] acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]butyl] acetate
PubChem CID143570744
Molecular FormulaC28H29ClFNO4S
Molecular Weight530.06 g/mol
Exact Mass529.15
IUPAC Name[2-(acetyloxymethyl)-2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]butyl] acetate
SMILESCC(=O)OCC(N)(CCc1ccc(-c2ccc(Sc3ccc(C)cc3)cc2F)cc1Cl)COC(C)=O
InChIInChI=1S/C28H29ClFNO4S/c1-18-4-8-23(9-5-18)36-24-10-11-25(27(30)15-24)22-7-6-21(26(29)14-22)12-13-28(31,16-34-19(2)32)17-35-20(3)33/h4-11,14-15H,12-13,16-17,31H2,1-3H3
InChIKeyHTPOGPYBYPNGRN-UHFFFAOYSA-N
XLogP6.36
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.06
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]butyl] acetate?
The IUPAC name of [2-(acetyloxymethyl)-2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]butyl] acetate (CID 143570744) is [2-(acetyloxymethyl)-2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]butyl] acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]butyl] acetate?
The canonical SMILES for [2-(acetyloxymethyl)-2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]butyl] acetate is CC(=O)OCC(N)(CCc1ccc(-c2ccc(Sc3ccc(C)cc3)cc2F)cc1Cl)COC(C)=O.
What is the InChIKey of [2-(acetyloxymethyl)-2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]butyl] acetate?
The InChIKey is HTPOGPYBYPNGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFNO4S/c1-18-4-8-23(9-5-18)36-24-10-11-25(27(30)15-24)22-7-6-21(26(29)14-22)12-13-28(31,16-34-19(2)32)17-35-20(3)33/h4-11,14-15H,12-13,16-17,31H2,1-3H3.
What are the key properties of [2-(acetyloxymethyl)-2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]butyl] acetate?
[2-(acetyloxymethyl)-2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]butyl] acetate has a molecular weight of 530.06 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]butyl] acetate is sourced from PubChem (CID 143570744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).