N-(1,1-dioxothiolan-3-yl)-4-prop-2-enoxy-N-[(4-propoxyphenyl)methyl]benzamide

C24H29NO5S — CID 18818019

IUPACN-(1,1-dioxothiolan-3-yl)-4-prop-2-enoxy-N-[(4-propoxyphenyl)methyl]benzamide
SMILESC=CCOc1ccc(C(=O)N(Cc2ccc(OCCC)cc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C24H29NO5S/c1-3-14-29-22-9-5-19(6-10-22)17-25(21-13-16-31(27,28)18-21)24(26)20-7-11-23(12-8-20)30-15-4-2/h4-12,21H,2-3,13-18H2,1H3
InChIKeyVVMRRXQLHSOPID-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.87
Rot. Bonds10

About N-(1,1-dioxothiolan-3-yl)-4-prop-2-enoxy-N-[(4-propoxyphenyl)methyl]benzamide

N-(1,1-dioxothiolan-3-yl)-4-prop-2-enoxy-N-[(4-propoxyphenyl)methyl]benzamide (PubChem CID 18818019) has the molecular formula C24H29NO5S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-prop-2-enoxy-N-[(4-propoxyphenyl)methyl]benzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-prop-2-enoxy-N-[(4-propoxyphenyl)methyl]benzamide
PubChem CID18818019
Molecular FormulaC24H29NO5S
Molecular Weight443.57 g/mol
Exact Mass443.18
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-prop-2-enoxy-N-[(4-propoxyphenyl)methyl]benzamide
SMILESC=CCOc1ccc(C(=O)N(Cc2ccc(OCCC)cc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C24H29NO5S/c1-3-14-29-22-9-5-19(6-10-22)17-25(21-13-16-31(27,28)18-21)24(26)20-7-11-23(12-8-20)30-15-4-2/h4-12,21H,2-3,13-18H2,1H3
InChIKeyVVMRRXQLHSOPID-UHFFFAOYSA-N
XLogP3.87
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-4-prop-2-enoxybenzamide
CID 3608153
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide
CID 7123214
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]-4-prop-2-enoxybenzamide
CID 7123375
4-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 40963965
N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 41064961
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]-N-[(5-methylfuran-2-yl)methyl]-4-prop-2-enoxybenzamide
CID 40643231
N-[(3S)-1,1-dioxothiolan-3-yl]-4-pentoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 41064869
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propoxybenzamide
CID 40643528
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
CID 7472329
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3-propoxybenzamide
CID 7499592
N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-[(4-propoxyphenyl)methyl]benzamide
CID 11835453

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-prop-2-enoxy-N-[(4-propoxyphenyl)methyl]benzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-prop-2-enoxy-N-[(4-propoxyphenyl)methyl]benzamide (CID 18818019) is N-(1,1-dioxothiolan-3-yl)-4-prop-2-enoxy-N-[(4-propoxyphenyl)methyl]benzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-prop-2-enoxy-N-[(4-propoxyphenyl)methyl]benzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-prop-2-enoxy-N-[(4-propoxyphenyl)methyl]benzamide is C=CCOc1ccc(C(=O)N(Cc2ccc(OCCC)cc2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-prop-2-enoxy-N-[(4-propoxyphenyl)methyl]benzamide?
The InChIKey is VVMRRXQLHSOPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5S/c1-3-14-29-22-9-5-19(6-10-22)17-25(21-13-16-31(27,28)18-21)24(26)20-7-11-23(12-8-20)30-15-4-2/h4-12,21H,2-3,13-18H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-prop-2-enoxy-N-[(4-propoxyphenyl)methyl]benzamide?
N-(1,1-dioxothiolan-3-yl)-4-prop-2-enoxy-N-[(4-propoxyphenyl)methyl]benzamide has a molecular weight of 443.57 g/mol, XLogP of 3.87, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-4-prop-2-enoxy-N-[(4-propoxyphenyl)methyl]benzamide is sourced from PubChem (CID 18818019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).