4-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]benzamide

C19H20Cl2N2O2S — CID 8756892

IUPAC4-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]benzamide
SMILESCCNC(=O)[C@H](C)NC(=O)c1ccc(CSc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C19H20Cl2N2O2S/c1-3-22-18(24)12(2)23-19(25)14-6-4-13(5-7-14)11-26-17-10-15(20)8-9-16(17)21/h4-10,12H,3,11H2,1-2H3,(H,22,24)(H,23,25)/t12-/m0/s1
InChIKeyHXIGADMGNCGKQC-LBPRGKRZSA-N
MW411.35 g/mol
LogP4.54
Rot. Bonds7

About 4-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]benzamide

4-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]benzamide (PubChem CID 8756892) has the molecular formula C19H20Cl2N2O2S and a molecular weight of 411.35 g/mol. Its IUPAC name is 4-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]benzamide
PubChem CID8756892
Molecular FormulaC19H20Cl2N2O2S
Molecular Weight411.35 g/mol
Exact Mass410.06
IUPAC Name4-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]benzamide
SMILESCCNC(=O)[C@H](C)NC(=O)c1ccc(CSc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C19H20Cl2N2O2S/c1-3-22-18(24)12(2)23-19(25)14-6-4-13(5-7-14)11-26-17-10-15(20)8-9-16(17)21/h4-10,12H,3,11H2,1-2H3,(H,22,24)(H,23,25)/t12-/m0/s1
InChIKeyHXIGADMGNCGKQC-LBPRGKRZSA-N
XLogP4.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopropyl-4-[(2,5-dichlorophenyl)sulfanylmethyl]benzamide
CID 8623361
4-chloro-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-(methylsulfamoyl)benzamide
CID 8751734
4-chloro-N-[1-[2-(2-methylpropanoylamino)ethylamino]-1-oxopropan-2-yl]benzamide
CID 112767742
3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[2-(ethylamino)-2-oxoethyl]benzamide
CID 9224765
N-[1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxybenzamide
CID 60709622
4-[(4-chlorophenyl)sulfanylmethyl]-N-propan-2-ylbenzamide
CID 27648094
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-4-(methoxymethyl)benzamide
CID 8751184
4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 60630645
4-tert-butyl-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]benzamide
CID 8750199
4-bromo-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]benzamide
CID 51464444
4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-2-fluorobenzamide
CID 24683116
2-[4-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]acetic acid
CID 20989536

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]benzamide (CID 8756892) is 4-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]benzamide is CCNC(=O)[C@H](C)NC(=O)c1ccc(CSc2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 4-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]benzamide?
The InChIKey is HXIGADMGNCGKQC-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20Cl2N2O2S/c1-3-22-18(24)12(2)23-19(25)14-6-4-13(5-7-14)11-26-17-10-15(20)8-9-16(17)21/h4-10,12H,3,11H2,1-2H3,(H,22,24)(H,23,25)/t12-/m0/s1.
What are the key properties of 4-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]benzamide?
4-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]benzamide has a molecular weight of 411.35 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 8756892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).