2-benzylsulfanyl-N-(3-prop-2-enoxyphenyl)benzamide

C23H21NO2S — CID 19062837

IUPAC2-benzylsulfanyl-N-(3-prop-2-enoxyphenyl)benzamide
SMILESC=CCOc1cccc(NC(=O)c2ccccc2SCc2ccccc2)c1
InChIInChI=1S/C23H21NO2S/c1-2-15-26-20-12-8-11-19(16-20)24-23(25)21-13-6-7-14-22(21)27-17-18-9-4-3-5-10-18/h2-14,16H,1,15,17H2,(H,24,25)
InChIKeyHYWKVBIEIDQROD-UHFFFAOYSA-N
MW375.49 g/mol
LogP5.80
Rot. Bonds8

About 2-benzylsulfanyl-N-(3-prop-2-enoxyphenyl)benzamide

2-benzylsulfanyl-N-(3-prop-2-enoxyphenyl)benzamide (PubChem CID 19062837) has the molecular formula C23H21NO2S and a molecular weight of 375.49 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(3-prop-2-enoxyphenyl)benzamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(3-prop-2-enoxyphenyl)benzamide
PubChem CID19062837
Molecular FormulaC23H21NO2S
Molecular Weight375.49 g/mol
Exact Mass375.13
IUPAC Name2-benzylsulfanyl-N-(3-prop-2-enoxyphenyl)benzamide
SMILESC=CCOc1cccc(NC(=O)c2ccccc2SCc2ccccc2)c1
InChIInChI=1S/C23H21NO2S/c1-2-15-26-20-12-8-11-19(16-20)24-23(25)21-13-6-7-14-22(21)27-17-18-9-4-3-5-10-18/h2-14,16H,1,15,17H2,(H,24,25)
InChIKeyHYWKVBIEIDQROD-UHFFFAOYSA-N
XLogP5.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 55.80
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

2-fluoro-N-(3-prop-2-enoxyphenyl)benzamide
CID 6461638
4-phenylmethoxy-N-(3-prop-2-enoxyphenyl)benzamide
CID 17086755
N-(3-prop-2-enoxyphenyl)-2-propoxybenzamide
CID 17086740
2-(3-methylbutoxy)-N-(3-prop-2-enoxyphenyl)benzamide
CID 17086733
5-bromo-2-(2-phenylethoxy)-N-(3-prop-2-enoxyphenyl)benzamide
CID 17086780
1-(2-phenylethyl)-3-(3-prop-2-enoxyphenyl)urea
CID 60576890
2-benzylsulfanyl-N-(4-chlorophenyl)benzamide
CID 1313702
2-[methyl(methylsulfonyl)amino]-N-(3-prop-2-enoxyphenyl)benzamide
CID 6457389
2,4-diethoxy-N-(3-prop-2-enoxyphenyl)benzamide
CID 17086764
N-(3-bromophenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide
CID 23093858
2-[(3-ethoxyphenyl)carbamoyl]benzoic acid
CID 17098079
2-(furan-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)benzamide
CID 17405425

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(3-prop-2-enoxyphenyl)benzamide?
The IUPAC name of 2-benzylsulfanyl-N-(3-prop-2-enoxyphenyl)benzamide (CID 19062837) is 2-benzylsulfanyl-N-(3-prop-2-enoxyphenyl)benzamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(3-prop-2-enoxyphenyl)benzamide?
The canonical SMILES for 2-benzylsulfanyl-N-(3-prop-2-enoxyphenyl)benzamide is C=CCOc1cccc(NC(=O)c2ccccc2SCc2ccccc2)c1.
What is the InChIKey of 2-benzylsulfanyl-N-(3-prop-2-enoxyphenyl)benzamide?
The InChIKey is HYWKVBIEIDQROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2S/c1-2-15-26-20-12-8-11-19(16-20)24-23(25)21-13-6-7-14-22(21)27-17-18-9-4-3-5-10-18/h2-14,16H,1,15,17H2,(H,24,25).
What are the key properties of 2-benzylsulfanyl-N-(3-prop-2-enoxyphenyl)benzamide?
2-benzylsulfanyl-N-(3-prop-2-enoxyphenyl)benzamide has a molecular weight of 375.49 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(3-prop-2-enoxyphenyl)benzamide is sourced from PubChem (CID 19062837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).