[1-(2-chloro-4-methylsulfonylanilino)-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

C44H43ClN4O8S — CID 20589218

IUPAC[1-(2-chloro-4-methylsulfonylanilino)-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
SMILESCOc1ccc(C(=O)C(OC(=O)N(c2ccc(/C=C(\C#N)c3nc4cc(C(C)(C)C)ccc4o3)c(C)c2)C2CCCC2)C(=O)Nc2ccc(S(C)(=O)=O)cc2Cl)cc1
InChIInChI=1S/C44H43ClN4O8S/c1-26-21-32(15-11-28(26)22-29(25-46)42-48-37-23-30(44(2,3)4)14-20-38(37)56-42)49(31-9-7-8-10-31)43(52)57-40(39(50)27-12-16-33(55-5)17-13-27)41(51)47-36-19-18-34(24-35(36)45)58(6,53)54/h11-24,31,40H,7-10H2,1-6H3,(H,47,51)/b29-22+
InChIKeyWCLASQCCUFNMDC-QUPMIFSKSA-N
MW823.37 g/mol
LogP9.34
Rot. Bonds11

About [1-(2-chloro-4-methylsulfonylanilino)-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-methylsulfonylanilino)-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 20589218) has the molecular formula C44H43ClN4O8S and a molecular weight of 823.37 g/mol. Its IUPAC name is [1-(2-chloro-4-methylsulfonylanilino)-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-methylsulfonylanilino)-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 CID20589218
Molecular FormulaC44H43ClN4O8S
Molecular Weight823.37 g/mol
Exact Mass822.25
IUPAC Name[1-(2-chloro-4-methylsulfonylanilino)-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
SMILESCOc1ccc(C(=O)C(OC(=O)N(c2ccc(/C=C(\C#N)c3nc4cc(C(C)(C)C)ccc4o3)c(C)c2)C2CCCC2)C(=O)Nc2ccc(S(C)(=O)=O)cc2Cl)cc1
InChIInChI=1S/C44H43ClN4O8S/c1-26-21-32(15-11-28(26)22-29(25-46)42-48-37-23-30(44(2,3)4)14-20-38(37)56-42)49(31-9-7-8-10-31)43(52)57-40(39(50)27-12-16-33(55-5)17-13-27)41(51)47-36-19-18-34(24-35(36)45)58(6,53)54/h11-24,31,40H,7-10H2,1-6H3,(H,47,51)/b29-22+
InChIKeyWCLASQCCUFNMDC-QUPMIFSKSA-N
XLogP9.34
TPSA168.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.37
LogP ≤ 59.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-methylsulfonylanilino)-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-methylsulfonylanilino)-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 20589218) is [1-(2-chloro-4-methylsulfonylanilino)-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-methylsulfonylanilino)-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-methylsulfonylanilino)-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 COc1ccc(C(=O)C(OC(=O)N(c2ccc(/C=C(\C#N)c3nc4cc(C(C)(C)C)ccc4o3)c(C)c2)C2CCCC2)C(=O)Nc2ccc(S(C)(=O)=O)cc2Cl)cc1.
What is the InChIKey of [1-(2-chloro-4-methylsulfonylanilino)-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 WCLASQCCUFNMDC-QUPMIFSKSA-N. The full InChI is InChI=1S/C44H43ClN4O8S/c1-26-21-32(15-11-28(26)22-29(25-46)42-48-37-23-30(44(2,3)4)14-20-38(37)56-42)49(31-9-7-8-10-31)43(52)57-40(39(50)27-12-16-33(55-5)17-13-27)41(51)47-36-19-18-34(24-35(36)45)58(6,53)54/h11-24,31,40H,7-10H2,1-6H3,(H,47,51)/b29-22+.
What are the key properties of [1-(2-chloro-4-methylsulfonylanilino)-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-methylsulfonylanilino)-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 823.37 g/mol, XLogP of 9.34, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-methylsulfonylanilino)-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 20589218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).