[1-(2-chloro-4-methylsulfonylanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate

C40H35ClN4O8S — CID 20589217

IUPAC[1-(2-chloro-4-methylsulfonylanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate
SMILESCOc1ccc(C(=O)C(OC(=O)N(c2ccc(/C=C(\C#N)c3nc4ccccc4o3)c(C)c2)C2CCCC2)C(=O)Nc2ccc(S(C)(=O)=O)cc2Cl)cc1
InChIInChI=1S/C40H35ClN4O8S/c1-24-20-29(15-12-26(24)21-27(23-42)39-44-34-10-6-7-11-35(34)52-39)45(28-8-4-5-9-28)40(48)53-37(36(46)25-13-16-30(51-2)17-14-25)38(47)43-33-19-18-31(22-32(33)41)54(3,49)50/h6-7,10-22,28,37H,4-5,8-9H2,1-3H3,(H,43,47)/b27-21+
InChIKeyMUBZZAXYDFIYOU-SZXQPVLSSA-N
MW767.26 g/mol
LogP8.04
Rot. Bonds11

About [1-(2-chloro-4-methylsulfonylanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(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-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate (PubChem CID 20589217) has the molecular formula C40H35ClN4O8S and a molecular weight of 767.26 g/mol. Its IUPAC name is [1-(2-chloro-4-methylsulfonylanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(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-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate
PubChem CID20589217
Molecular FormulaC40H35ClN4O8S
Molecular Weight767.26 g/mol
Exact Mass766.19
IUPAC Name[1-(2-chloro-4-methylsulfonylanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate
SMILESCOc1ccc(C(=O)C(OC(=O)N(c2ccc(/C=C(\C#N)c3nc4ccccc4o3)c(C)c2)C2CCCC2)C(=O)Nc2ccc(S(C)(=O)=O)cc2Cl)cc1
InChIInChI=1S/C40H35ClN4O8S/c1-24-20-29(15-12-26(24)21-27(23-42)39-44-34-10-6-7-11-35(34)52-39)45(28-8-4-5-9-28)40(48)53-37(36(46)25-13-16-30(51-2)17-14-25)38(47)43-33-19-18-31(22-32(33)41)54(3,49)50/h6-7,10-22,28,37H,4-5,8-9H2,1-3H3,(H,43,47)/b27-21+
InChIKeyMUBZZAXYDFIYOU-SZXQPVLSSA-N
XLogP8.04
TPSA168.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.26
LogP ≤ 58.04
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-(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-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate (CID 20589217) is [1-(2-chloro-4-methylsulfonylanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(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-(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-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate is COc1ccc(C(=O)C(OC(=O)N(c2ccc(/C=C(\C#N)c3nc4ccccc4o3)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-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?
The InChIKey is MUBZZAXYDFIYOU-SZXQPVLSSA-N. The full InChI is InChI=1S/C40H35ClN4O8S/c1-24-20-29(15-12-26(24)21-27(23-42)39-44-34-10-6-7-11-35(34)52-39)45(28-8-4-5-9-28)40(48)53-37(36(46)25-13-16-30(51-2)17-14-25)38(47)43-33-19-18-31(22-32(33)41)54(3,49)50/h6-7,10-22,28,37H,4-5,8-9H2,1-3H3,(H,43,47)/b27-21+.
What are the key properties of [1-(2-chloro-4-methylsulfonylanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(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-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate has a molecular weight of 767.26 g/mol, XLogP of 8.04, 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-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate is sourced from PubChem (CID 20589217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).