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

C39H33ClN4O7S — CID 20589221

IUPAC[1-(2-chloro-4-methylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate
SMILESCc1cc(N(C(=O)OC(C(=O)Nc2ccc(S(C)(=O)=O)cc2Cl)C(=O)c2ccccc2)C2CCCC2)ccc1/C=C(\C#N)c1nc2ccccc2o1
InChIInChI=1S/C39H33ClN4O7S/c1-24-20-29(17-16-26(24)21-27(23-41)38-43-33-14-8-9-15-34(33)50-38)44(28-12-6-7-13-28)39(47)51-36(35(45)25-10-4-3-5-11-25)37(46)42-32-19-18-30(22-31(32)40)52(2,48)49/h3-5,8-11,14-22,28,36H,6-7,12-13H2,1-2H3,(H,42,46)/b27-21+
InChIKeyMGZRYNIZECBJAT-SZXQPVLSSA-N
MW737.23 g/mol
LogP8.03
Rot. Bonds10

About [1-(2-chloro-4-methylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate

[1-(2-chloro-4-methylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate (PubChem CID 20589221) has the molecular formula C39H33ClN4O7S and a molecular weight of 737.23 g/mol. Its IUPAC name is [1-(2-chloro-4-methylsulfonylanilino)-1,3-dioxo-3-phenylpropan-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)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate
PubChem CID20589221
Molecular FormulaC39H33ClN4O7S
Molecular Weight737.23 g/mol
Exact Mass736.18
IUPAC Name[1-(2-chloro-4-methylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate
SMILESCc1cc(N(C(=O)OC(C(=O)Nc2ccc(S(C)(=O)=O)cc2Cl)C(=O)c2ccccc2)C2CCCC2)ccc1/C=C(\C#N)c1nc2ccccc2o1
InChIInChI=1S/C39H33ClN4O7S/c1-24-20-29(17-16-26(24)21-27(23-41)38-43-33-14-8-9-15-34(33)50-38)44(28-12-6-7-13-28)39(47)51-36(35(45)25-10-4-3-5-11-25)37(46)42-32-19-18-30(22-31(32)40)52(2,48)49/h3-5,8-11,14-22,28,36H,6-7,12-13H2,1-2H3,(H,42,46)/b27-21+
InChIKeyMGZRYNIZECBJAT-SZXQPVLSSA-N
XLogP8.03
TPSA159.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.23
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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)-1,3-dioxo-3-phenylpropan-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)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate (CID 20589221) is [1-(2-chloro-4-methylsulfonylanilino)-1,3-dioxo-3-phenylpropan-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)-1,3-dioxo-3-phenylpropan-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)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate is Cc1cc(N(C(=O)OC(C(=O)Nc2ccc(S(C)(=O)=O)cc2Cl)C(=O)c2ccccc2)C2CCCC2)ccc1/C=C(\C#N)c1nc2ccccc2o1.
What is the InChIKey of [1-(2-chloro-4-methylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?
The InChIKey is MGZRYNIZECBJAT-SZXQPVLSSA-N. The full InChI is InChI=1S/C39H33ClN4O7S/c1-24-20-29(17-16-26(24)21-27(23-41)38-43-33-14-8-9-15-34(33)50-38)44(28-12-6-7-13-28)39(47)51-36(35(45)25-10-4-3-5-11-25)37(46)42-32-19-18-30(22-31(32)40)52(2,48)49/h3-5,8-11,14-22,28,36H,6-7,12-13H2,1-2H3,(H,42,46)/b27-21+.
What are the key properties of [1-(2-chloro-4-methylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?
[1-(2-chloro-4-methylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate has a molecular weight of 737.23 g/mol, XLogP of 8.03, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-methylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate is sourced from PubChem (CID 20589221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).