N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide

C20H22ClNO4S — CID 7741244

IUPACN-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)N(Cc1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H22ClNO4S/c1-2-26-19-10-6-4-8-17(19)20(23)22(16-11-12-27(24,25)14-16)13-15-7-3-5-9-18(15)21/h3-10,16H,2,11-14H2,1H3/t16-/m1/s1
InChIKeyVSAQWOSFTJVZNV-MRXNPFEDSA-N
MW407.92 g/mol
LogP3.57
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide

N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide (PubChem CID 7741244) has the molecular formula C20H22ClNO4S and a molecular weight of 407.92 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide
PubChem CID7741244
Molecular FormulaC20H22ClNO4S
Molecular Weight407.92 g/mol
Exact Mass407.10
IUPAC NameN-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)N(Cc1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H22ClNO4S/c1-2-26-19-10-6-4-8-17(19)20(23)22(16-11-12-27(24,25)14-16)13-15-7-3-5-9-18(15)21/h3-10,16H,2,11-14H2,1H3/t16-/m1/s1
InChIKeyVSAQWOSFTJVZNV-MRXNPFEDSA-N
XLogP3.57
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 ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-ethoxy-N-[(4-methylphenyl)methyl]benzamide
CID 3801828
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-ethoxybenzamide
CID 3694461
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-ethoxybenzamide
CID 3781046
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide
CID 40871138
2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]benzamide
CID 40643577
N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide
CID 4253001
N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)benzamide
CID 41065009
N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-(2-methylpropoxy)benzamide
CID 3704461
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methoxybenzamide
CID 7509784
N-cyclopropyl-2-ethoxy-N-[(2-fluorophenyl)methyl]benzamide
CID 55391046
2-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]benzamide
CID 19120371
(3R)-N-[(2-chlorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 129370050

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide (CID 7741244) is N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide is CCOc1ccccc1C(=O)N(Cc1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide?
The InChIKey is VSAQWOSFTJVZNV-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22ClNO4S/c1-2-26-19-10-6-4-8-17(19)20(23)22(16-11-12-27(24,25)14-16)13-15-7-3-5-9-18(15)21/h3-10,16H,2,11-14H2,1H3/t16-/m1/s1.
What are the key properties of N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide?
N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide has a molecular weight of 407.92 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide is sourced from PubChem (CID 7741244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).