N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide

C24H29NO6S — CID 24678725

IUPACN-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide
SMILESC=CCOc1ccc(CN(CC2CCCO2)C(=O)c2cccc(S(C)(=O)=O)c2)cc1OC
InChIInChI=1S/C24H29NO6S/c1-4-12-31-22-11-10-18(14-23(22)29-2)16-25(17-20-8-6-13-30-20)24(26)19-7-5-9-21(15-19)32(3,27)28/h4-5,7,9-11,14-15,20H,1,6,8,12-13,16-17H2,2-3H3
InChIKeyFMSXZHLADUWVPR-UHFFFAOYSA-N
MW459.56 g/mol
LogP3.48
Rot. Bonds10

About N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide

N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 24678725) has the molecular formula C24H29NO6S and a molecular weight of 459.56 g/mol. Its IUPAC name is N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide
PubChem CID24678725
Molecular FormulaC24H29NO6S
Molecular Weight459.56 g/mol
Exact Mass459.17
IUPAC NameN-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide
SMILESC=CCOc1ccc(CN(CC2CCCO2)C(=O)c2cccc(S(C)(=O)=O)c2)cc1OC
InChIInChI=1S/C24H29NO6S/c1-4-12-31-22-11-10-18(14-23(22)29-2)16-25(17-20-8-6-13-30-20)24(26)19-7-5-9-21(15-19)32(3,27)28/h4-5,7,9-11,14-15,20H,1,6,8,12-13,16-17H2,2-3H3
InChIKeyFMSXZHLADUWVPR-UHFFFAOYSA-N
XLogP3.48
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 24678698
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 40986603
N-[[4-(dimethylamino)phenyl]methyl]-3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide
CID 55455486
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-quinoline-6-carboxamide
CID 24678773
5-bromo-2-hydroxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 40986327
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 24678704
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-2H-chromene-3-carboxamide
CID 24678766
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-oxo-N-(oxolan-2-ylmethyl)-2H-isoquinoline-3-carboxamide
CID 24678770
2-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 26084829
3-cyclopropyl-1-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8677344
[5-[[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] propane-2-sulfonate
CID 93301820
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 24678756

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide (CID 24678725) is N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide is C=CCOc1ccc(CN(CC2CCCO2)C(=O)c2cccc(S(C)(=O)=O)c2)cc1OC.
What is the InChIKey of N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is FMSXZHLADUWVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6S/c1-4-12-31-22-11-10-18(14-23(22)29-2)16-25(17-20-8-6-13-30-20)24(26)19-7-5-9-21(15-19)32(3,27)28/h4-5,7,9-11,14-15,20H,1,6,8,12-13,16-17H2,2-3H3.
What are the key properties of N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide?
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 459.56 g/mol, XLogP of 3.48, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 24678725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).