2,4-dichloro-N-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C15H21Cl2N3O2S — CID 119503436

IUPAC2,4-dichloro-N-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCNCCNC(=O)C(CCSC)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H21Cl2N3O2S/c1-18-6-7-19-15(22)13(5-8-23-2)20-14(21)11-4-3-10(16)9-12(11)17/h3-4,9,13,18H,5-8H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyHLGNCUGHZWVHGQ-UHFFFAOYSA-N
MW378.33 g/mol
LogP2.18
Rot. Bonds9

About 2,4-dichloro-N-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2,4-dichloro-N-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 119503436) has the molecular formula C15H21Cl2N3O2S and a molecular weight of 378.33 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID119503436
Molecular FormulaC15H21Cl2N3O2S
Molecular Weight378.33 g/mol
Exact Mass377.07
IUPAC Name2,4-dichloro-N-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCNCCNC(=O)C(CCSC)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H21Cl2N3O2S/c1-18-6-7-19-15(22)13(5-8-23-2)20-14(21)11-4-3-10(16)9-12(11)17/h3-4,9,13,18H,5-8H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyHLGNCUGHZWVHGQ-UHFFFAOYSA-N
XLogP2.18
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-[1-[2-(cyclohexanecarbonylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55855311
2,4-dichloro-N-[1-[2-(2,6-difluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55931426
2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51279322
2,4-dichloro-N-[1-[1-(2,4-dichlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55331402
2,4-dichloro-N-[4-methylsulfanyl-1-[(5-methylthiophen-2-yl)methylamino]-1-oxobutan-2-yl]benzamide
CID 55869386
N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 55586216
2,4-dichloro-N-[1-(3-cyclohexyloxypropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55408233
2,4-dichloro-N-[4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide
CID 55415925
N-[1-[2-(1,3-benzodioxol-5-yloxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 55847460
2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]butan-2-yl]benzamide
CID 55952543
[2-(methylamino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982774
2,4-dichloro-N-[1-[(4-ethylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 112816319

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 119503436) is 2,4-dichloro-N-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CNCCNC(=O)C(CCSC)NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is HLGNCUGHZWVHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N3O2S/c1-18-6-7-19-15(22)13(5-8-23-2)20-14(21)11-4-3-10(16)9-12(11)17/h3-4,9,13,18H,5-8H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 2,4-dichloro-N-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2,4-dichloro-N-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 378.33 g/mol, XLogP of 2.18, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 119503436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).