N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide

C20H20Cl2FNO4S — CID 18884125

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1cc(OCC(=O)N(Cc2c(F)cccc2Cl)C2CCS(=O)(=O)C2)ccc1Cl
InChIInChI=1S/C20H20Cl2FNO4S/c1-13-9-15(5-6-17(13)21)28-11-20(25)24(14-7-8-29(26,27)12-14)10-16-18(22)3-2-4-19(16)23/h2-6,9,14H,7-8,10-12H2,1H3
InChIKeyITRSSVXQPBJQGZ-UHFFFAOYSA-N
MW460.35 g/mol
LogP4.04
Rot. Bonds6

About N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide

N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 18884125) has the molecular formula C20H20Cl2FNO4S and a molecular weight of 460.35 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID18884125
Molecular FormulaC20H20Cl2FNO4S
Molecular Weight460.35 g/mol
Exact Mass459.05
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1cc(OCC(=O)N(Cc2c(F)cccc2Cl)C2CCS(=O)(=O)C2)ccc1Cl
InChIInChI=1S/C20H20Cl2FNO4S/c1-13-9-15(5-6-17(13)21)28-11-20(25)24(14-7-8-29(26,27)12-14)10-16-18(22)3-2-4-19(16)23/h2-6,9,14H,7-8,10-12H2,1H3
InChIKeyITRSSVXQPBJQGZ-UHFFFAOYSA-N
XLogP4.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-3-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41079183
2-(4-chloro-3-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 40775848
2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 26818821
2-(4-chloro-3-methylphenoxy)-N-cyclopropyl-N-[(2-fluorophenyl)methyl]acetamide
CID 55391124
2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 18818107
N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7493973
2-(4-chlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 40643582
N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)benzamide
CID 27314640
5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
CID 35343291
2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)acetamide
CID 40851256
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)acetamide
CID 42887730
2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 18818088

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide (CID 18884125) is N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide is Cc1cc(OCC(=O)N(Cc2c(F)cccc2Cl)C2CCS(=O)(=O)C2)ccc1Cl.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is ITRSSVXQPBJQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2FNO4S/c1-13-9-15(5-6-17(13)21)28-11-20(25)24(14-7-8-29(26,27)12-14)10-16-18(22)3-2-4-19(16)23/h2-6,9,14H,7-8,10-12H2,1H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 460.35 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 18884125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).