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

C27H37NO6S — CID 3786234

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-heptoxybenzamide
SMILESCCCCCCCOc1ccc(C(=O)N(Cc2ccc(OC)c(OC)c2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C27H37NO6S/c1-4-5-6-7-8-16-34-24-12-10-22(11-13-24)27(29)28(23-15-17-35(30,31)20-23)19-21-9-14-25(32-2)26(18-21)33-3/h9-14,18,23H,4-8,15-17,19-20H2,1-3H3
InChIKeyIAFDVLFDGSUWQH-UHFFFAOYSA-N
MW503.66 g/mol
LogP4.88
Rot. Bonds13

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

N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-heptoxybenzamide (PubChem CID 3786234) has the molecular formula C27H37NO6S and a molecular weight of 503.66 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-heptoxybenzamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-heptoxybenzamide
PubChem CID3786234
Molecular FormulaC27H37NO6S
Molecular Weight503.66 g/mol
Exact Mass503.23
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-heptoxybenzamide
SMILESCCCCCCCOc1ccc(C(=O)N(Cc2ccc(OC)c(OC)c2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C27H37NO6S/c1-4-5-6-7-8-16-34-24-12-10-22(11-13-24)27(29)28(23-15-17-35(30,31)20-23)19-21-9-14-25(32-2)26(18-21)33-3/h9-14,18,23H,4-8,15-17,19-20H2,1-3H3
InChIKeyIAFDVLFDGSUWQH-UHFFFAOYSA-N
XLogP4.88
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.66
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-pentoxybenzamide
CID 9498498
N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 41064961
N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-pentoxybenzamide
CID 41301092
N-[(3S)-1,1-dioxothiolan-3-yl]-4-pentoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 41064869
4-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 40963965
4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 40774105
N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 40965406
N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide
CID 18818005
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide
CID 7123350
N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 27309374
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide
CID 3360233
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 N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-heptoxybenzamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-heptoxybenzamide (CID 3786234) is N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-heptoxybenzamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-heptoxybenzamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-heptoxybenzamide is CCCCCCCOc1ccc(C(=O)N(Cc2ccc(OC)c(OC)c2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-heptoxybenzamide?
The InChIKey is IAFDVLFDGSUWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO6S/c1-4-5-6-7-8-16-34-24-12-10-22(11-13-24)27(29)28(23-15-17-35(30,31)20-23)19-21-9-14-25(32-2)26(18-21)33-3/h9-14,18,23H,4-8,15-17,19-20H2,1-3H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-heptoxybenzamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-heptoxybenzamide has a molecular weight of 503.66 g/mol, XLogP of 4.88, 13 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-(1,1-dioxothiolan-3-yl)-4-heptoxybenzamide is sourced from PubChem (CID 3786234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).