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

C21H29Cl2N3O3S — CID 55855311

IUPAC2,4-dichloro-N-[1-[2-(cyclohexanecarbonylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCCNC(=O)C1CCCCC1
InChIInChI=1S/C21H29Cl2N3O3S/c1-30-12-9-18(26-20(28)16-8-7-15(22)13-17(16)23)21(29)25-11-10-24-19(27)14-5-3-2-4-6-14/h7-8,13-14,18H,2-6,9-12H2,1H3,(H,24,27)(H,25,29)(H,26,28)
InChIKeyKRXMBNLXLXONHN-UHFFFAOYSA-N
MW474.45 g/mol
LogP3.66
Rot. Bonds10

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

2,4-dichloro-N-[1-[2-(cyclohexanecarbonylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 55855311) has the molecular formula C21H29Cl2N3O3S and a molecular weight of 474.45 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[2-(cyclohexanecarbonylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[1-[2-(cyclohexanecarbonylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID55855311
Molecular FormulaC21H29Cl2N3O3S
Molecular Weight474.45 g/mol
Exact Mass473.13
IUPAC Name2,4-dichloro-N-[1-[2-(cyclohexanecarbonylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCCNC(=O)C1CCCCC1
InChIInChI=1S/C21H29Cl2N3O3S/c1-30-12-9-18(26-20(28)16-8-7-15(22)13-17(16)23)21(29)25-11-10-24-19(27)14-5-3-2-4-6-14/h7-8,13-14,18H,2-6,9-12H2,1H3,(H,24,27)(H,25,29)(H,26,28)
InChIKeyKRXMBNLXLXONHN-UHFFFAOYSA-N
XLogP3.66
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.45
LogP ≤ 53.66
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-(3-cyclohexyloxypropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55408233
2,4-dichloro-N-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 119503436
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55324669
2,4-dichloro-N-[1-[(4-ethylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 112816319
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-[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-[(6-piperidin-1-yl-3-pyridinyl)amino]butan-2-yl]benzamide
CID 55496862

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-[2-(cyclohexanecarbonylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[1-[2-(cyclohexanecarbonylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 55855311) is 2,4-dichloro-N-[1-[2-(cyclohexanecarbonylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[1-[2-(cyclohexanecarbonylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[1-[2-(cyclohexanecarbonylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCCNC(=O)C1CCCCC1.
What is the InChIKey of 2,4-dichloro-N-[1-[2-(cyclohexanecarbonylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is KRXMBNLXLXONHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2N3O3S/c1-30-12-9-18(26-20(28)16-8-7-15(22)13-17(16)23)21(29)25-11-10-24-19(27)14-5-3-2-4-6-14/h7-8,13-14,18H,2-6,9-12H2,1H3,(H,24,27)(H,25,29)(H,26,28).
What are the key properties of 2,4-dichloro-N-[1-[2-(cyclohexanecarbonylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2,4-dichloro-N-[1-[2-(cyclohexanecarbonylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 474.45 g/mol, XLogP of 3.66, 10 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-(cyclohexanecarbonylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55855311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).