4-methylsulfinyl-N-(3-prop-2-enoxyphenyl)benzamide

C17H17NO3S — CID 86835440

IUPAC4-methylsulfinyl-N-(3-prop-2-enoxyphenyl)benzamide
SMILESC=CCOc1cccc(NC(=O)c2ccc(S(C)=O)cc2)c1
InChIInChI=1S/C17H17NO3S/c1-3-11-21-15-6-4-5-14(12-15)18-17(19)13-7-9-16(10-8-13)22(2)20/h3-10,12H,1,11H2,2H3,(H,18,19)
InChIKeyQLQZSDLWOXKYAQ-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.24
Rot. Bonds6

About 4-methylsulfinyl-N-(3-prop-2-enoxyphenyl)benzamide

4-methylsulfinyl-N-(3-prop-2-enoxyphenyl)benzamide (PubChem CID 86835440) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 4-methylsulfinyl-N-(3-prop-2-enoxyphenyl)benzamide.

Molecular Properties

Compound Name4-methylsulfinyl-N-(3-prop-2-enoxyphenyl)benzamide
PubChem CID86835440
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name4-methylsulfinyl-N-(3-prop-2-enoxyphenyl)benzamide
SMILESC=CCOc1cccc(NC(=O)c2ccc(S(C)=O)cc2)c1
InChIInChI=1S/C17H17NO3S/c1-3-11-21-15-6-4-5-14(12-15)18-17(19)13-7-9-16(10-8-13)22(2)20/h3-10,12H,1,11H2,2H3,(H,18,19)
InChIKeyQLQZSDLWOXKYAQ-UHFFFAOYSA-N
XLogP3.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylpropoxy)-N-(3-prop-2-enoxyphenyl)benzamide
CID 17086729
4-(methanesulfonamido)-N-(3-prop-2-enoxyphenyl)benzamide
CID 6459135
3-ethoxy-N-(3-prop-2-enoxyphenyl)benzamide
CID 17086754
4-phenylmethoxy-N-(3-prop-2-enoxyphenyl)benzamide
CID 17086755
6-chloro-N-(3-prop-2-enoxyphenyl)pyridine-3-carboxamide
CID 47380551
3-(2-methylprop-2-enoxy)-N-(3-prop-2-enoxyphenyl)benzamide
CID 17133121
4-[methoxy(methyl)sulfamoyl]-N-(3-prop-2-enoxyphenyl)benzamide
CID 47071098
N-[3-(propanoylamino)phenyl]-4-prop-2-enoxybenzamide
CID 17188298
methyl 3-[(4-prop-2-enoxybenzoyl)amino]benzoate
CID 53285181
4-morpholin-4-yl-N-(3-prop-2-enoxyphenyl)benzamide
CID 21367147
4-chloro-3-(methanesulfonamido)-N-(3-prop-2-enoxyphenyl)benzamide
CID 49027316
3-methoxy-N-(3-methoxyphenyl)-4-prop-2-enoxybenzamide
CID 27167629

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfinyl-N-(3-prop-2-enoxyphenyl)benzamide?
The IUPAC name of 4-methylsulfinyl-N-(3-prop-2-enoxyphenyl)benzamide (CID 86835440) is 4-methylsulfinyl-N-(3-prop-2-enoxyphenyl)benzamide.
What is the SMILES notation for 4-methylsulfinyl-N-(3-prop-2-enoxyphenyl)benzamide?
The canonical SMILES for 4-methylsulfinyl-N-(3-prop-2-enoxyphenyl)benzamide is C=CCOc1cccc(NC(=O)c2ccc(S(C)=O)cc2)c1.
What is the InChIKey of 4-methylsulfinyl-N-(3-prop-2-enoxyphenyl)benzamide?
The InChIKey is QLQZSDLWOXKYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-3-11-21-15-6-4-5-14(12-15)18-17(19)13-7-9-16(10-8-13)22(2)20/h3-10,12H,1,11H2,2H3,(H,18,19).
What are the key properties of 4-methylsulfinyl-N-(3-prop-2-enoxyphenyl)benzamide?
4-methylsulfinyl-N-(3-prop-2-enoxyphenyl)benzamide has a molecular weight of 315.39 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfinyl-N-(3-prop-2-enoxyphenyl)benzamide is sourced from PubChem (CID 86835440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).