N-[(3-chlorophenyl)methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide

C21H24ClNO4S — CID 3744794

IUPACN-[(3-chlorophenyl)methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)C2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C21H24ClNO4S/c1-15-6-7-20(10-16(15)2)27-13-21(24)23(19-8-9-28(25,26)14-19)12-17-4-3-5-18(22)11-17/h3-7,10-11,19H,8-9,12-14H2,1-2H3
InChIKeySYZUEWKCRLUCQQ-UHFFFAOYSA-N
MW421.95 g/mol
LogP3.55
Rot. Bonds6

About N-[(3-chlorophenyl)methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide

N-[(3-chlorophenyl)methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 3744794) has the molecular formula C21H24ClNO4S and a molecular weight of 421.95 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID3744794
Molecular FormulaC21H24ClNO4S
Molecular Weight421.95 g/mol
Exact Mass421.11
IUPAC NameN-[(3-chlorophenyl)methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)C2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C21H24ClNO4S/c1-15-6-7-20(10-16(15)2)27-13-21(24)23(19-8-9-28(25,26)14-19)12-17-4-3-5-18(22)11-17/h3-7,10-11,19H,8-9,12-14H2,1-2H3
InChIKeySYZUEWKCRLUCQQ-UHFFFAOYSA-N
XLogP3.55
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide (CID 3744794) is N-[(3-chlorophenyl)methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide is Cc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)C2CCS(=O)(=O)C2)cc1C.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is SYZUEWKCRLUCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4S/c1-15-6-7-20(10-16(15)2)27-13-21(24)23(19-8-9-28(25,26)14-19)12-17-4-3-5-18(22)11-17/h3-7,10-11,19H,8-9,12-14H2,1-2H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
N-[(3-chlorophenyl)methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 421.95 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 3744794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).