3-chloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-[(4-methylphenyl)methyl]benzamide

C20H22ClNO4S — CID 17014014

IUPAC3-chloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
SMILESCOc1ccc(C(=O)N(Cc2ccc(C)cc2)C2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C20H22ClNO4S/c1-14-3-5-15(6-4-14)12-22(17-9-10-27(24,25)13-17)20(23)16-7-8-19(26-2)18(21)11-16/h3-8,11,17H,9-10,12-13H2,1-2H3
InChIKeyYLJGLSJDLAEADC-UHFFFAOYSA-N
MW407.92 g/mol
LogP3.49
Rot. Bonds5

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

3-chloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 17014014) has the molecular formula C20H22ClNO4S and a molecular weight of 407.92 g/mol. Its IUPAC name is 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
PubChem CID17014014
Molecular FormulaC20H22ClNO4S
Molecular Weight407.92 g/mol
Exact Mass407.10
IUPAC Name3-chloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
SMILESCOc1ccc(C(=O)N(Cc2ccc(C)cc2)C2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C20H22ClNO4S/c1-14-3-5-15(6-4-14)12-22(17-9-10-27(24,25)13-17)20(23)16-7-8-19(26-2)18(21)11-16/h3-8,11,17H,9-10,12-13H2,1-2H3
InChIKeyYLJGLSJDLAEADC-UHFFFAOYSA-N
XLogP3.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide
CID 35180918
3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
CID 41064861
N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-4-methylbenzamide
CID 18817810
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide
CID 19244305
N-benzyl-3,4-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 8781845
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3,4,5-trimethoxybenzamide
CID 98146821
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methoxybenzamide
CID 7509784
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide
CID 7123350
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-4-methoxybenzamide
CID 7123320
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 19114652
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 7461032
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-pentoxybenzamide
CID 18848866

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-[(4-methylphenyl)methyl]benzamide?
The IUPAC name of 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-[(4-methylphenyl)methyl]benzamide (CID 17014014) is 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-[(4-methylphenyl)methyl]benzamide.
What is the SMILES notation for 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-[(4-methylphenyl)methyl]benzamide?
The canonical SMILES for 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-[(4-methylphenyl)methyl]benzamide is COc1ccc(C(=O)N(Cc2ccc(C)cc2)C2CCS(=O)(=O)C2)cc1Cl.
What is the InChIKey of 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-[(4-methylphenyl)methyl]benzamide?
The InChIKey is YLJGLSJDLAEADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4S/c1-14-3-5-15(6-4-14)12-22(17-9-10-27(24,25)13-17)20(23)16-7-8-19(26-2)18(21)11-16/h3-8,11,17H,9-10,12-13H2,1-2H3.
What are the key properties of 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-[(4-methylphenyl)methyl]benzamide?
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 407.92 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 17014014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).