N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide

C22H27NO6S — CID 40871138

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)N(Cc1ccc(OC)c(OC)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H27NO6S/c1-4-29-19-8-6-5-7-18(19)22(24)23(17-11-12-30(25,26)15-17)14-16-9-10-20(27-2)21(13-16)28-3/h5-10,13,17H,4,11-12,14-15H2,1-3H3/t17-/m1/s1
InChIKeyQSRZEKUXGYTTPI-QGZVFWFLSA-N
MW433.53 g/mol
LogP2.93
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide

N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide (PubChem CID 40871138) has the molecular formula C22H27NO6S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide
PubChem CID40871138
Molecular FormulaC22H27NO6S
Molecular Weight433.53 g/mol
Exact Mass433.16
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)N(Cc1ccc(OC)c(OC)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H27NO6S/c1-4-29-19-8-6-5-7-18(19)22(24)23(17-11-12-30(25,26)15-17)14-16-9-10-20(27-2)21(13-16)28-3/h5-10,13,17H,4,11-12,14-15H2,1-3H3/t17-/m1/s1
InChIKeyQSRZEKUXGYTTPI-QGZVFWFLSA-N
XLogP2.93
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-fluorobenzamide
CID 7123351
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-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-methoxybenzamide
CID 7123322
3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
CID 41064861
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methoxybenzamide
CID 7509784
N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide
CID 7741244
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide
CID 7123350
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
CID 3360229
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide
CID 3360233
2-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]benzamide
CID 19120371

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide (CID 40871138) is N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide is CCOc1ccccc1C(=O)N(Cc1ccc(OC)c(OC)c1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide?
The InChIKey is QSRZEKUXGYTTPI-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27NO6S/c1-4-29-19-8-6-5-7-18(19)22(24)23(17-11-12-30(25,26)15-17)14-16-9-10-20(27-2)21(13-16)28-3/h5-10,13,17H,4,11-12,14-15H2,1-3H3/t17-/m1/s1.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide has a molecular weight of 433.53 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide is sourced from PubChem (CID 40871138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).