[1-(2-chloro-4-dodecylsulfonylanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-ethylcarbamate

C55H66Cl2N4O7S — CID 20589214

IUPAC[1-(2-chloro-4-dodecylsulfonylanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-ethylcarbamate
SMILESCCCCCCCCCCCCS(=O)(=O)c1ccc(NC(=O)C(OC(=O)N(CC)c2ccc(/C=C(\C#N)c3nc4cc(C(C)(C)CC(C)(C)C)ccc4o3)c(C)c2)C(=O)c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C55H66Cl2N4O7S/c1-9-11-12-13-14-15-16-17-18-19-30-69(65,66)44-27-28-46(45(57)34-44)59-51(63)50(49(62)38-20-24-42(56)25-21-38)68-53(64)61(10-2)43-26-22-39(37(3)31-43)32-40(35-58)52-60-47-33-41(23-29-48(47)67-52)55(7,8)36-54(4,5)6/h20-29,31-34,50H,9-19,30,36H2,1-8H3,(H,59,63)/b40-32+
InChIKeyQZUITPRFFXWUGV-GGPBTZDJSA-N
MW998.13 g/mol
LogP14.77
Rot. Bonds23

About [1-(2-chloro-4-dodecylsulfonylanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-ethylcarbamate

[1-(2-chloro-4-dodecylsulfonylanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-ethylcarbamate (PubChem CID 20589214) has the molecular formula C55H66Cl2N4O7S and a molecular weight of 998.13 g/mol. Its IUPAC name is [1-(2-chloro-4-dodecylsulfonylanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-ethylcarbamate.

Molecular Properties

Compound Name[1-(2-chloro-4-dodecylsulfonylanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-ethylcarbamate
PubChem CID20589214
Molecular FormulaC55H66Cl2N4O7S
Molecular Weight998.13 g/mol
Exact Mass996.40
IUPAC Name[1-(2-chloro-4-dodecylsulfonylanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-ethylcarbamate
SMILESCCCCCCCCCCCCS(=O)(=O)c1ccc(NC(=O)C(OC(=O)N(CC)c2ccc(/C=C(\C#N)c3nc4cc(C(C)(C)CC(C)(C)C)ccc4o3)c(C)c2)C(=O)c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C55H66Cl2N4O7S/c1-9-11-12-13-14-15-16-17-18-19-30-69(65,66)44-27-28-46(45(57)34-44)59-51(63)50(49(62)38-20-24-42(56)25-21-38)68-53(64)61(10-2)43-26-22-39(37(3)31-43)32-40(35-58)52-60-47-33-41(23-29-48(47)67-52)55(7,8)36-54(4,5)6/h20-29,31-34,50H,9-19,30,36H2,1-8H3,(H,59,63)/b40-32+
InChIKeyQZUITPRFFXWUGV-GGPBTZDJSA-N
XLogP14.77
TPSA159.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.13
LogP ≤ 514.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze [1-(2-chloro-4-dodecylsulfonylanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-ethylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-dodecylsulfonylanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-ethylcarbamate?
The IUPAC name of [1-(2-chloro-4-dodecylsulfonylanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-ethylcarbamate (CID 20589214) is [1-(2-chloro-4-dodecylsulfonylanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-ethylcarbamate.
What is the SMILES notation for [1-(2-chloro-4-dodecylsulfonylanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-ethylcarbamate?
The canonical SMILES for [1-(2-chloro-4-dodecylsulfonylanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-ethylcarbamate is CCCCCCCCCCCCS(=O)(=O)c1ccc(NC(=O)C(OC(=O)N(CC)c2ccc(/C=C(\C#N)c3nc4cc(C(C)(C)CC(C)(C)C)ccc4o3)c(C)c2)C(=O)c2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of [1-(2-chloro-4-dodecylsulfonylanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-ethylcarbamate?
The InChIKey is QZUITPRFFXWUGV-GGPBTZDJSA-N. The full InChI is InChI=1S/C55H66Cl2N4O7S/c1-9-11-12-13-14-15-16-17-18-19-30-69(65,66)44-27-28-46(45(57)34-44)59-51(63)50(49(62)38-20-24-42(56)25-21-38)68-53(64)61(10-2)43-26-22-39(37(3)31-43)32-40(35-58)52-60-47-33-41(23-29-48(47)67-52)55(7,8)36-54(4,5)6/h20-29,31-34,50H,9-19,30,36H2,1-8H3,(H,59,63)/b40-32+.
What are the key properties of [1-(2-chloro-4-dodecylsulfonylanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-ethylcarbamate?
[1-(2-chloro-4-dodecylsulfonylanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-ethylcarbamate has a molecular weight of 998.13 g/mol, XLogP of 14.77, 23 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-dodecylsulfonylanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-ethylcarbamate is sourced from PubChem (CID 20589214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).