N-(1,1-dioxothiolan-3-yl)-2-ethoxy-N-[(4-methylphenyl)methyl]benzamide

C21H25NO4S — CID 3801828

IUPACN-(1,1-dioxothiolan-3-yl)-2-ethoxy-N-[(4-methylphenyl)methyl]benzamide
SMILESCCOc1ccccc1C(=O)N(Cc1ccc(C)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H25NO4S/c1-3-26-20-7-5-4-6-19(20)21(23)22(18-12-13-27(24,25)15-18)14-17-10-8-16(2)9-11-17/h4-11,18H,3,12-15H2,1-2H3
InChIKeyMGUCRPBZOJLMJG-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.22
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-2-ethoxy-N-[(4-methylphenyl)methyl]benzamide

N-(1,1-dioxothiolan-3-yl)-2-ethoxy-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 3801828) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-ethoxy-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-ethoxy-N-[(4-methylphenyl)methyl]benzamide
PubChem CID3801828
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-ethoxy-N-[(4-methylphenyl)methyl]benzamide
SMILESCCOc1ccccc1C(=O)N(Cc1ccc(C)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H25NO4S/c1-3-26-20-7-5-4-6-19(20)21(23)22(18-12-13-27(24,25)15-18)14-17-10-8-16(2)9-11-17/h4-11,18H,3,12-15H2,1-2H3
InChIKeyMGUCRPBZOJLMJG-UHFFFAOYSA-N
XLogP3.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]benzamide
CID 19120371
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-ethoxybenzamide
CID 3694461
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide
CID 40871138
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-ethoxybenzamide
CID 3781046
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-methoxybenzamide
CID 7123322
N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide
CID 7741244
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methoxybenzamide
CID 7509784
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-propoxybenzamide
CID 3733597
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-fluorobenzamide
CID 7393664
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
CID 40561453
N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-4-methylbenzamide
CID 18817810
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
CID 4653805

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-ethoxy-N-[(4-methylphenyl)methyl]benzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-ethoxy-N-[(4-methylphenyl)methyl]benzamide (CID 3801828) is N-(1,1-dioxothiolan-3-yl)-2-ethoxy-N-[(4-methylphenyl)methyl]benzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-ethoxy-N-[(4-methylphenyl)methyl]benzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-ethoxy-N-[(4-methylphenyl)methyl]benzamide is CCOc1ccccc1C(=O)N(Cc1ccc(C)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-ethoxy-N-[(4-methylphenyl)methyl]benzamide?
The InChIKey is MGUCRPBZOJLMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-3-26-20-7-5-4-6-19(20)21(23)22(18-12-13-27(24,25)15-18)14-17-10-8-16(2)9-11-17/h4-11,18H,3,12-15H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-ethoxy-N-[(4-methylphenyl)methyl]benzamide?
N-(1,1-dioxothiolan-3-yl)-2-ethoxy-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 387.50 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-ethoxy-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 3801828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).