[1-(2-chloro-4-dodecylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate

C54H63ClN4O7S — CID 20589215

IUPAC[1-(2-chloro-4-dodecylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate
SMILESCCCCCCCCCCCCS(=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)c2ccccc2)c(Cl)c1
InChIInChI=1S/C54H63ClN4O7S/c1-6-7-8-9-10-11-12-13-14-20-31-67(63,64)44-28-29-46(45(55)35-44)57-51(61)50(49(60)38-21-16-15-17-22-38)66-53(62)59(42-23-18-19-24-42)43-27-25-39(37(2)32-43)33-40(36-56)52-58-47-34-41(54(3,4)5)26-30-48(47)65-52/h15-17,21-22,25-30,32-35,42,50H,6-14,18-20,23-24,31H2,1-5H3,(H,57,61)/b40-33+
InChIKeyCNFGFIFHQHOPAE-BZDUDJNJSA-N
MW947.64 g/mol
LogP13.62
Rot. Bonds21

About [1-(2-chloro-4-dodecylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate

[1-(2-chloro-4-dodecylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate (PubChem CID 20589215) has the molecular formula C54H63ClN4O7S and a molecular weight of 947.64 g/mol. Its IUPAC name is [1-(2-chloro-4-dodecylsulfonylanilino)-1,3-dioxo-3-phenylpropan-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-dodecylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate
PubChem CID20589215
Molecular FormulaC54H63ClN4O7S
Molecular Weight947.64 g/mol
Exact Mass946.41
IUPAC Name[1-(2-chloro-4-dodecylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate
SMILESCCCCCCCCCCCCS(=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)c2ccccc2)c(Cl)c1
InChIInChI=1S/C54H63ClN4O7S/c1-6-7-8-9-10-11-12-13-14-20-31-67(63,64)44-28-29-46(45(55)35-44)57-51(61)50(49(60)38-21-16-15-17-22-38)66-53(62)59(42-23-18-19-24-42)43-27-25-39(37(2)32-43)33-40(36-56)52-58-47-34-41(54(3,4)5)26-30-48(47)65-52/h15-17,21-22,25-30,32-35,42,50H,6-14,18-20,23-24,31H2,1-5H3,(H,57,61)/b40-33+
InChIKeyCNFGFIFHQHOPAE-BZDUDJNJSA-N
XLogP13.62
TPSA159.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.64
LogP ≤ 513.62
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'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-dodecylsulfonylanilino)-1,3-dioxo-3-phenylpropan-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-dodecylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate (CID 20589215) is [1-(2-chloro-4-dodecylsulfonylanilino)-1,3-dioxo-3-phenylpropan-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-dodecylsulfonylanilino)-1,3-dioxo-3-phenylpropan-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-dodecylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate is CCCCCCCCCCCCS(=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)c2ccccc2)c(Cl)c1.
What is the InChIKey of [1-(2-chloro-4-dodecylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?
The InChIKey is CNFGFIFHQHOPAE-BZDUDJNJSA-N. The full InChI is InChI=1S/C54H63ClN4O7S/c1-6-7-8-9-10-11-12-13-14-20-31-67(63,64)44-28-29-46(45(55)35-44)57-51(61)50(49(60)38-21-16-15-17-22-38)66-53(62)59(42-23-18-19-24-42)43-27-25-39(37(2)32-43)33-40(36-56)52-58-47-34-41(54(3,4)5)26-30-48(47)65-52/h15-17,21-22,25-30,32-35,42,50H,6-14,18-20,23-24,31H2,1-5H3,(H,57,61)/b40-33+.
What are the key properties of [1-(2-chloro-4-dodecylsulfonylanilino)-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?
[1-(2-chloro-4-dodecylsulfonylanilino)-1,3-dioxo-3-phenylpropan-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 947.64 g/mol, XLogP of 13.62, 21 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)-1,3-dioxo-3-phenylpropan-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 20589215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).