N-[2-(3-phenylpropanoylamino)ethyl]-2-sulfanylbenzamide

C18H20N2O2S — CID 108542237

IUPACN-[2-(3-phenylpropanoylamino)ethyl]-2-sulfanylbenzamide
SMILESO=C(CCc1ccccc1)NCCNC(=O)c1ccccc1S
InChIInChI=1S/C18H20N2O2S/c21-17(11-10-14-6-2-1-3-7-14)19-12-13-20-18(22)15-8-4-5-9-16(15)23/h1-9,23H,10-13H2,(H,19,21)(H,20,22)
InChIKeyCXKDLKVIKSABGI-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.45
Rot. Bonds7

About N-[2-(3-phenylpropanoylamino)ethyl]-2-sulfanylbenzamide

N-[2-(3-phenylpropanoylamino)ethyl]-2-sulfanylbenzamide (PubChem CID 108542237) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is N-[2-(3-phenylpropanoylamino)ethyl]-2-sulfanylbenzamide.

Molecular Properties

Compound NameN-[2-(3-phenylpropanoylamino)ethyl]-2-sulfanylbenzamide
PubChem CID108542237
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC NameN-[2-(3-phenylpropanoylamino)ethyl]-2-sulfanylbenzamide
SMILESO=C(CCc1ccccc1)NCCNC(=O)c1ccccc1S
InChIInChI=1S/C18H20N2O2S/c21-17(11-10-14-6-2-1-3-7-14)19-12-13-20-18(22)15-8-4-5-9-16(15)23/h1-9,23H,10-13H2,(H,19,21)(H,20,22)
InChIKeyCXKDLKVIKSABGI-UHFFFAOYSA-N
XLogP2.45
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[2-(3-phenylpropanoylamino)ethyl]benzamide
CID 108539128
N-[2-[(2-methoxyacetyl)amino]ethyl]-2-sulfanylbenzamide
CID 108542258
N-[2-(3-methylbutanoylamino)ethyl]-2-sulfanylbenzamide
CID 108538517
N-[2-(3-phenylpropanoylamino)ethyl]butanamide
CID 108573772
3,5-dihydroxy-N-[2-(3-phenylpropanoylamino)ethyl]benzamide
CID 108542531
2-fluoro-N-[2-[3-(4-propan-2-ylphenyl)propanoylamino]ethyl]benzamide
CID 55974318
2-iodo-N-[2-[3-(4-methylphenyl)propanoylamino]ethyl]benzamide
CID 108539180
N-[2-(4-methoxyphenyl)ethyl]-2-sulfanylbenzamide
CID 103601610
N-[2-[3-(4-methylphenyl)propanoylamino]ethyl]benzamide
CID 24660004
N-[2-(3-phenylpropanoylamino)ethyl]cyclopropanecarboxamide
CID 51165684
N-[2-(4-aminophenyl)ethyl]-3-phenylpropanamide
CID 39367183
N-(3-phenylbutyl)-2-sulfanylbenzamide
CID 107028920

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-phenylpropanoylamino)ethyl]-2-sulfanylbenzamide?
The IUPAC name of N-[2-(3-phenylpropanoylamino)ethyl]-2-sulfanylbenzamide (CID 108542237) is N-[2-(3-phenylpropanoylamino)ethyl]-2-sulfanylbenzamide.
What is the SMILES notation for N-[2-(3-phenylpropanoylamino)ethyl]-2-sulfanylbenzamide?
The canonical SMILES for N-[2-(3-phenylpropanoylamino)ethyl]-2-sulfanylbenzamide is O=C(CCc1ccccc1)NCCNC(=O)c1ccccc1S.
What is the InChIKey of N-[2-(3-phenylpropanoylamino)ethyl]-2-sulfanylbenzamide?
The InChIKey is CXKDLKVIKSABGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c21-17(11-10-14-6-2-1-3-7-14)19-12-13-20-18(22)15-8-4-5-9-16(15)23/h1-9,23H,10-13H2,(H,19,21)(H,20,22).
What are the key properties of N-[2-(3-phenylpropanoylamino)ethyl]-2-sulfanylbenzamide?
N-[2-(3-phenylpropanoylamino)ethyl]-2-sulfanylbenzamide has a molecular weight of 328.44 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-phenylpropanoylamino)ethyl]-2-sulfanylbenzamide is sourced from PubChem (CID 108542237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).