N-[(4-chlorophenyl)methyl]-2-(2,6-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide

C21H24ClNO4S — CID 3657902

IUPACN-[(4-chlorophenyl)methyl]-2-(2,6-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1cccc(C)c1OCC(=O)N(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H24ClNO4S/c1-15-4-3-5-16(2)21(15)27-13-20(24)23(19-10-11-28(25,26)14-19)12-17-6-8-18(22)9-7-17/h3-9,19H,10-14H2,1-2H3
InChIKeyNSSXKVSHSNXNIR-UHFFFAOYSA-N
MW421.95 g/mol
LogP3.55
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-2-(2,6-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide

N-[(4-chlorophenyl)methyl]-2-(2,6-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 3657902) has the molecular formula C21H24ClNO4S and a molecular weight of 421.95 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(2,6-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-(2,6-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID3657902
Molecular FormulaC21H24ClNO4S
Molecular Weight421.95 g/mol
Exact Mass421.11
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(2,6-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1cccc(C)c1OCC(=O)N(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H24ClNO4S/c1-15-4-3-5-16(2)21(15)27-13-20(24)23(19-10-11-28(25,26)14-19)12-17-6-8-18(22)9-7-17/h3-9,19H,10-14H2,1-2H3
InChIKeyNSSXKVSHSNXNIR-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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Related Compounds

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
(2E)-3-(4-chlorophenyl)-N-(1,1-dioxidotetrahydrothien-3-yl)-N-(3-methoxybenzyl)acrylamide
CID 6007819
2-(4-chloro-2-methylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 16013033
N-benzyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-ethylphenoxy)propanamide
CID 3789363
N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)acetamide
CID 5184455
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(3-fluorobenzyl)-2-(2-methylphenoxy)acetamide
CID 16438281
2-(2,6-dimethylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(4-ethylbenzyl)acetamide
CID 3741744
N-(3-chlorobenzyl)-2-(3,4-dimethylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)acetamide
CID 3744794
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(2-methylphenoxy)-N-[4-(propan-2-yl)benzyl]acetamide
CID 3797536
2-(4-chloro-2-methylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 3799558
2-(4-chloro-2-methylphenoxy)-N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)acetamide
CID 3839355

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(2,6-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(2,6-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide (CID 3657902) is N-[(4-chlorophenyl)methyl]-2-(2,6-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(2,6-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(2,6-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide is Cc1cccc(C)c1OCC(=O)N(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(2,6-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is NSSXKVSHSNXNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4S/c1-15-4-3-5-16(2)21(15)27-13-20(24)23(19-10-11-28(25,26)14-19)12-17-6-8-18(22)9-7-17/h3-9,19H,10-14H2,1-2H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(2,6-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
N-[(4-chlorophenyl)methyl]-2-(2,6-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-[(4-chlorophenyl)methyl]-2-(2,6-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 3657902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).