N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide

C21H25NO6S — CID 7123350

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N(Cc2ccc(OC)c(OC)c2)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C21H25NO6S/c1-26-18-6-4-5-16(12-18)21(23)22(17-9-10-29(24,25)14-17)13-15-7-8-19(27-2)20(11-15)28-3/h4-8,11-12,17H,9-10,13-14H2,1-3H3/t17-/m0/s1
InChIKeyHWPKHIQAGZULAG-KRWDZBQOSA-N
MW419.50 g/mol
LogP2.54
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide

N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide (PubChem CID 7123350) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide
PubChem CID7123350
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N(Cc2ccc(OC)c(OC)c2)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C21H25NO6S/c1-26-18-6-4-5-16(12-18)21(23)22(17-9-10-29(24,25)14-17)13-15-7-8-19(27-2)20(11-15)28-3/h4-8,11-12,17H,9-10,13-14H2,1-3H3/t17-/m0/s1
InChIKeyHWPKHIQAGZULAG-KRWDZBQOSA-N
XLogP2.54
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643442
N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 27315976
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7123354
N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643441
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methoxybenzamide
CID 18155646
3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide
CID 35180918
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-pentoxybenzamide
CID 9498498
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-fluorobenzamide
CID 7123351
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-3-methoxybenzamide
CID 40643575
N-(1,1-dioxothiolan-3-yl)-3-methoxy-N-(2-phenylethyl)benzamide
CID 18593889
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-heptoxybenzamide
CID 3786234
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 17011050

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide (CID 7123350) is N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide is COc1cccc(C(=O)N(Cc2ccc(OC)c(OC)c2)[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide?
The InChIKey is HWPKHIQAGZULAG-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-26-18-6-4-5-16(12-18)21(23)22(17-9-10-29(24,25)14-17)13-15-7-8-19(27-2)20(11-15)28-3/h4-8,11-12,17H,9-10,13-14H2,1-3H3/t17-/m0/s1.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide has a molecular weight of 419.50 g/mol, XLogP of 2.54, 7 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-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide is sourced from PubChem (CID 7123350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).