N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide

C20H22ClNO4S — CID 5184455

IUPACN-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1cc(OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)ccc1Cl
InChIInChI=1S/C20H22ClNO4S/c1-15-11-18(7-8-19(15)21)26-13-20(23)22(12-16-5-3-2-4-6-16)17-9-10-27(24,25)14-17/h2-8,11,17H,9-10,12-14H2,1H3
InChIKeyGALXKLKNHFFSLM-UHFFFAOYSA-N
MW407.92 g/mol
LogP3.24
Rot. Bonds6

About N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide

N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 5184455) has the molecular formula C20H22ClNO4S and a molecular weight of 407.92 g/mol. Its IUPAC name is N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID5184455
Molecular FormulaC20H22ClNO4S
Molecular Weight407.92 g/mol
Exact Mass407.10
IUPAC NameN-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1cc(OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)ccc1Cl
InChIInChI=1S/C20H22ClNO4S/c1-15-11-18(7-8-19(15)21)26-13-20(23)22(12-16-5-3-2-4-6-16)17-9-10-27(24,25)14-17/h2-8,11,17H,9-10,12-14H2,1H3
InChIKeyGALXKLKNHFFSLM-UHFFFAOYSA-N
XLogP3.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-3-methylphenoxy)-N-cyclohexyl-N-methylacetamide
CID 692216
2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(furan-2-ylmethyl)acetamide
CID 3431972
N-(4-chlorobenzyl)-2-(2,6-dimethylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)acetamide
CID 3657902
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-ethylphenoxy)-N-[4-(propan-2-yl)benzyl]acetamide
CID 4370898
N-benzyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-ethylphenoxy)acetamide
CID 4551957
2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(furan-2-ylmethyl)propanamide
CID 4648444
(2E)-3-(4-chlorophenyl)-N-(1,1-dioxidotetrahydrothien-3-yl)-N-(3-methoxybenzyl)acrylamide
CID 6007819
(2E)-3-(2-chlorophenyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(4-methoxybenzyl)prop-2-enamide
CID 6268657
2-(4-chloro-2-methylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 16013033
N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)-N-methylacetamide
CID 692222
N-benzyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-ethylphenoxy)propanamide
CID 3789363
2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 3795010

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide (CID 5184455) is N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide is Cc1cc(OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)ccc1Cl.
What is the InChIKey of N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is GALXKLKNHFFSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4S/c1-15-11-18(7-8-19(15)21)26-13-20(23)22(12-16-5-3-2-4-6-16)17-9-10-27(24,25)14-17/h2-8,11,17H,9-10,12-14H2,1H3.
What are the key properties of N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 407.92 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 5184455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).