[2-acetamido-2-(acetyloxymethyl)-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]butyl] acetate

C23H26ClNO6S — CID 16752106

IUPAC[2-acetamido-2-(acetyloxymethyl)-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]butyl] acetate
SMILESCC(=O)NC(CCc1ccc(Sc2cccc(O)c2)cc1Cl)(COC(C)=O)COC(C)=O
InChIInChI=1S/C23H26ClNO6S/c1-15(26)25-23(13-30-16(2)27,14-31-17(3)28)10-9-18-7-8-21(12-22(18)24)32-20-6-4-5-19(29)11-20/h4-8,11-12,29H,9-10,13-14H2,1-3H3,(H,25,26)
InChIKeyMCCYGZHNGKUFDY-UHFFFAOYSA-N
MW479.98 g/mol
LogP4.13
Rot. Bonds10

About [2-acetamido-2-(acetyloxymethyl)-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]butyl] acetate

[2-acetamido-2-(acetyloxymethyl)-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]butyl] acetate (PubChem CID 16752106) has the molecular formula C23H26ClNO6S and a molecular weight of 479.98 g/mol. Its IUPAC name is [2-acetamido-2-(acetyloxymethyl)-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]butyl] acetate.

Molecular Properties

Compound Name[2-acetamido-2-(acetyloxymethyl)-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]butyl] acetate
PubChem CID16752106
Molecular FormulaC23H26ClNO6S
Molecular Weight479.98 g/mol
Exact Mass479.12
IUPAC Name[2-acetamido-2-(acetyloxymethyl)-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]butyl] acetate
SMILESCC(=O)NC(CCc1ccc(Sc2cccc(O)c2)cc1Cl)(COC(C)=O)COC(C)=O
InChIInChI=1S/C23H26ClNO6S/c1-15(26)25-23(13-30-16(2)27,14-31-17(3)28)10-9-18-7-8-21(12-22(18)24)32-20-6-4-5-19(29)11-20/h4-8,11-12,29H,9-10,13-14H2,1-3H3,(H,25,26)
InChIKeyMCCYGZHNGKUFDY-UHFFFAOYSA-N
XLogP4.13
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.98
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-acetamido-2-(acetyloxymethyl)-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]butyl] acetate?
The IUPAC name of [2-acetamido-2-(acetyloxymethyl)-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]butyl] acetate (CID 16752106) is [2-acetamido-2-(acetyloxymethyl)-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]butyl] acetate.
What is the SMILES notation for [2-acetamido-2-(acetyloxymethyl)-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]butyl] acetate?
The canonical SMILES for [2-acetamido-2-(acetyloxymethyl)-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]butyl] acetate is CC(=O)NC(CCc1ccc(Sc2cccc(O)c2)cc1Cl)(COC(C)=O)COC(C)=O.
What is the InChIKey of [2-acetamido-2-(acetyloxymethyl)-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]butyl] acetate?
The InChIKey is MCCYGZHNGKUFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO6S/c1-15(26)25-23(13-30-16(2)27,14-31-17(3)28)10-9-18-7-8-21(12-22(18)24)32-20-6-4-5-19(29)11-20/h4-8,11-12,29H,9-10,13-14H2,1-3H3,(H,25,26).
What are the key properties of [2-acetamido-2-(acetyloxymethyl)-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]butyl] acetate?
[2-acetamido-2-(acetyloxymethyl)-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]butyl] acetate has a molecular weight of 479.98 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetamido-2-(acetyloxymethyl)-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]butyl] acetate is sourced from PubChem (CID 16752106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).