2-chloro-N-[3-oxo-1-phenyl-3-(2-phenylsulfanylethylamino)propyl]benzamide

C24H23ClN2O2S — CID 55389241

IUPAC2-chloro-N-[3-oxo-1-phenyl-3-(2-phenylsulfanylethylamino)propyl]benzamide
SMILESO=C(CC(NC(=O)c1ccccc1Cl)c1ccccc1)NCCSc1ccccc1
InChIInChI=1S/C24H23ClN2O2S/c25-21-14-8-7-13-20(21)24(29)27-22(18-9-3-1-4-10-18)17-23(28)26-15-16-30-19-11-5-2-6-12-19/h1-14,22H,15-17H2,(H,26,28)(H,27,29)
InChIKeyMXGMYVFTIYVVAS-UHFFFAOYSA-N
MW438.98 g/mol
LogP5.11
Rot. Bonds9

About 2-chloro-N-[3-oxo-1-phenyl-3-(2-phenylsulfanylethylamino)propyl]benzamide

2-chloro-N-[3-oxo-1-phenyl-3-(2-phenylsulfanylethylamino)propyl]benzamide (PubChem CID 55389241) has the molecular formula C24H23ClN2O2S and a molecular weight of 438.98 g/mol. Its IUPAC name is 2-chloro-N-[3-oxo-1-phenyl-3-(2-phenylsulfanylethylamino)propyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-oxo-1-phenyl-3-(2-phenylsulfanylethylamino)propyl]benzamide
PubChem CID55389241
Molecular FormulaC24H23ClN2O2S
Molecular Weight438.98 g/mol
Exact Mass438.12
IUPAC Name2-chloro-N-[3-oxo-1-phenyl-3-(2-phenylsulfanylethylamino)propyl]benzamide
SMILESO=C(CC(NC(=O)c1ccccc1Cl)c1ccccc1)NCCSc1ccccc1
InChIInChI=1S/C24H23ClN2O2S/c25-21-14-8-7-13-20(21)24(29)27-22(18-9-3-1-4-10-18)17-23(28)26-15-16-30-19-11-5-2-6-12-19/h1-14,22H,15-17H2,(H,26,28)(H,27,29)
InChIKeyMXGMYVFTIYVVAS-UHFFFAOYSA-N
XLogP5.11
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.98
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(1S)-3-[2-(2-methylpropanoylamino)ethylamino]-3-oxo-1-phenylpropyl]benzamide
CID 93235676
2-chloro-N-[3-[3-(methylamino)propylamino]-3-oxo-1-phenylpropyl]benzamide
CID 119429690
2-chloro-N-[3-[3-(methylamino)propylamino]-3-oxo-1-phenylpropyl]benzamide;hydrochloride
CID 119429689
2-chloro-N-[3-[2-(2-methylphenoxy)ethylamino]-3-oxo-1-phenylpropyl]benzamide
CID 55907565
N-[3-(butan-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 4806734
2-chloro-N-[3-[3-[methyl(methylsulfonyl)amino]propylamino]-3-oxo-1-phenylpropyl]benzamide
CID 46434139
2-chloro-N-[(1S)-3-oxo-1-phenyl-3-(thiophen-2-ylmethylamino)propyl]benzamide
CID 2491995
2-(2,6-dichlorophenyl)-N-(2-phenylsulfanylethyl)acetamide
CID 4255523
3-(carbamoylamino)-3-phenyl-N-(3-phenylsulfanylpropyl)propanamide
CID 42930634
2-chloro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 39374837
(2S)-2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid
CID 166239591
2-chloro-N-[(1R)-3-(2-methylbutan-2-ylamino)-3-oxo-1-phenylpropyl]benzamide
CID 7700948

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-oxo-1-phenyl-3-(2-phenylsulfanylethylamino)propyl]benzamide?
The IUPAC name of 2-chloro-N-[3-oxo-1-phenyl-3-(2-phenylsulfanylethylamino)propyl]benzamide (CID 55389241) is 2-chloro-N-[3-oxo-1-phenyl-3-(2-phenylsulfanylethylamino)propyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-oxo-1-phenyl-3-(2-phenylsulfanylethylamino)propyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-oxo-1-phenyl-3-(2-phenylsulfanylethylamino)propyl]benzamide is O=C(CC(NC(=O)c1ccccc1Cl)c1ccccc1)NCCSc1ccccc1.
What is the InChIKey of 2-chloro-N-[3-oxo-1-phenyl-3-(2-phenylsulfanylethylamino)propyl]benzamide?
The InChIKey is MXGMYVFTIYVVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O2S/c25-21-14-8-7-13-20(21)24(29)27-22(18-9-3-1-4-10-18)17-23(28)26-15-16-30-19-11-5-2-6-12-19/h1-14,22H,15-17H2,(H,26,28)(H,27,29).
What are the key properties of 2-chloro-N-[3-oxo-1-phenyl-3-(2-phenylsulfanylethylamino)propyl]benzamide?
2-chloro-N-[3-oxo-1-phenyl-3-(2-phenylsulfanylethylamino)propyl]benzamide has a molecular weight of 438.98 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-oxo-1-phenyl-3-(2-phenylsulfanylethylamino)propyl]benzamide is sourced from PubChem (CID 55389241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).