[1-[2-chloro-4-(dodecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate

C55H66ClN5O8S — CID 20589210

IUPAC[1-[2-chloro-4-(dodecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate
SMILESCCCCCCCCCCCCNS(=O)(=O)c1ccc(NC(=O)C(OC(=O)N(c2ccc(/C=C(\C#N)c3nc4cc(C(C)(C)C)ccc4o3)c(C)c2)C2CCCC2)C(=O)c2ccc(OC)cc2)c(Cl)c1
InChIInChI=1S/C55H66ClN5O8S/c1-7-8-9-10-11-12-13-14-15-18-31-58-70(65,66)45-28-29-47(46(56)35-45)59-52(63)51(50(62)38-22-26-44(67-6)27-23-38)69-54(64)61(42-19-16-17-20-42)43-25-21-39(37(2)32-43)33-40(36-57)53-60-48-34-41(55(3,4)5)24-30-49(48)68-53/h21-30,32-35,42,51,58H,7-20,31H2,1-6H3,(H,59,63)/b40-33+
InChIKeyMSYTWRAWPQSFSR-BZDUDJNJSA-N
MW992.68 g/mol
LogP13.13
Rot. Bonds23

About [1-[2-chloro-4-(dodecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate

[1-[2-chloro-4-(dodecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate (PubChem CID 20589210) has the molecular formula C55H66ClN5O8S and a molecular weight of 992.68 g/mol. Its IUPAC name is [1-[2-chloro-4-(dodecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate.

Molecular Properties

Compound Name[1-[2-chloro-4-(dodecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate
PubChem CID20589210
Molecular FormulaC55H66ClN5O8S
Molecular Weight992.68 g/mol
Exact Mass991.43
IUPAC Name[1-[2-chloro-4-(dodecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate
SMILESCCCCCCCCCCCCNS(=O)(=O)c1ccc(NC(=O)C(OC(=O)N(c2ccc(/C=C(\C#N)c3nc4cc(C(C)(C)C)ccc4o3)c(C)c2)C2CCCC2)C(=O)c2ccc(OC)cc2)c(Cl)c1
InChIInChI=1S/C55H66ClN5O8S/c1-7-8-9-10-11-12-13-14-15-18-31-58-70(65,66)45-28-29-47(46(56)35-45)59-52(63)51(50(62)38-22-26-44(67-6)27-23-38)69-54(64)61(42-19-16-17-20-42)43-25-21-39(37(2)32-43)33-40(36-57)53-60-48-34-41(55(3,4)5)24-30-49(48)68-53/h21-30,32-35,42,51,58H,7-20,31H2,1-6H3,(H,59,63)/b40-33+
InChIKeyMSYTWRAWPQSFSR-BZDUDJNJSA-N
XLogP13.13
TPSA180.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.68
LogP ≤ 513.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(dodecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate 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-(dodecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?
The IUPAC name of [1-[2-chloro-4-(dodecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate (CID 20589210) is [1-[2-chloro-4-(dodecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate.
What is the SMILES notation for [1-[2-chloro-4-(dodecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?
The canonical SMILES for [1-[2-chloro-4-(dodecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate is CCCCCCCCCCCCNS(=O)(=O)c1ccc(NC(=O)C(OC(=O)N(c2ccc(/C=C(\C#N)c3nc4cc(C(C)(C)C)ccc4o3)c(C)c2)C2CCCC2)C(=O)c2ccc(OC)cc2)c(Cl)c1.
What is the InChIKey of [1-[2-chloro-4-(dodecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?
The InChIKey is MSYTWRAWPQSFSR-BZDUDJNJSA-N. The full InChI is InChI=1S/C55H66ClN5O8S/c1-7-8-9-10-11-12-13-14-15-18-31-58-70(65,66)45-28-29-47(46(56)35-45)59-52(63)51(50(62)38-22-26-44(67-6)27-23-38)69-54(64)61(42-19-16-17-20-42)43-25-21-39(37(2)32-43)33-40(36-57)53-60-48-34-41(55(3,4)5)24-30-49(48)68-53/h21-30,32-35,42,51,58H,7-20,31H2,1-6H3,(H,59,63)/b40-33+.
What are the key properties of [1-[2-chloro-4-(dodecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?
[1-[2-chloro-4-(dodecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate has a molecular weight of 992.68 g/mol, XLogP of 13.13, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-4-(dodecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate is sourced from PubChem (CID 20589210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).