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

C50H56ClN5O7S — CID 20589211

IUPAC[1-[2-chloro-4-(dodecylsulfamoyl)anilino]-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-(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)c3nc4ccccc4o3)c(C)c2)C2CCCC2)C(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C50H56ClN5O7S/c1-3-4-5-6-7-8-9-10-11-19-30-53-64(60,61)41-28-29-43(42(51)33-41)54-48(58)47(46(57)36-20-13-12-14-21-36)63-50(59)56(39-22-15-16-23-39)40-27-26-37(35(2)31-40)32-38(34-52)49-55-44-24-17-18-25-45(44)62-49/h12-14,17-18,20-21,24-29,31-33,39,47,53H,3-11,15-16,19,22-23,30H2,1-2H3,(H,54,58)/b38-32+
InChIKeyNEIBWLOTLQXYRO-WAQNPYFYSA-N
MW906.55 g/mol
LogP11.83
Rot. Bonds22

About [1-[2-chloro-4-(dodecylsulfamoyl)anilino]-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-(dodecylsulfamoyl)anilino]-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate (PubChem CID 20589211) has the molecular formula C50H56ClN5O7S and a molecular weight of 906.55 g/mol. Its IUPAC name is [1-[2-chloro-4-(dodecylsulfamoyl)anilino]-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-(dodecylsulfamoyl)anilino]-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate
PubChem CID20589211
Molecular FormulaC50H56ClN5O7S
Molecular Weight906.55 g/mol
Exact Mass905.36
IUPAC Name[1-[2-chloro-4-(dodecylsulfamoyl)anilino]-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-(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)c3nc4ccccc4o3)c(C)c2)C2CCCC2)C(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C50H56ClN5O7S/c1-3-4-5-6-7-8-9-10-11-19-30-53-64(60,61)41-28-29-43(42(51)33-41)54-48(58)47(46(57)36-20-13-12-14-21-36)63-50(59)56(39-22-15-16-23-39)40-27-26-37(35(2)31-40)32-38(34-52)49-55-44-24-17-18-25-45(44)62-49/h12-14,17-18,20-21,24-29,31-33,39,47,53H,3-11,15-16,19,22-23,30H2,1-2H3,(H,54,58)/b38-32+
InChIKeyNEIBWLOTLQXYRO-WAQNPYFYSA-N
XLogP11.83
TPSA171.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.55
LogP ≤ 511.83
H-Bond Donors ≤ 52
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-(dodecylsulfamoyl)anilino]-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-(dodecylsulfamoyl)anilino]-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate (CID 20589211) is [1-[2-chloro-4-(dodecylsulfamoyl)anilino]-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-(dodecylsulfamoyl)anilino]-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-(dodecylsulfamoyl)anilino]-1,3-dioxo-3-phenylpropan-2-yl] N-[4-[(E)-2-(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)c3nc4ccccc4o3)c(C)c2)C2CCCC2)C(=O)c2ccccc2)c(Cl)c1.
What is the InChIKey of [1-[2-chloro-4-(dodecylsulfamoyl)anilino]-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 NEIBWLOTLQXYRO-WAQNPYFYSA-N. The full InChI is InChI=1S/C50H56ClN5O7S/c1-3-4-5-6-7-8-9-10-11-19-30-53-64(60,61)41-28-29-43(42(51)33-41)54-48(58)47(46(57)36-20-13-12-14-21-36)63-50(59)56(39-22-15-16-23-39)40-27-26-37(35(2)31-40)32-38(34-52)49-55-44-24-17-18-25-45(44)62-49/h12-14,17-18,20-21,24-29,31-33,39,47,53H,3-11,15-16,19,22-23,30H2,1-2H3,(H,54,58)/b38-32+.
What are the key properties of [1-[2-chloro-4-(dodecylsulfamoyl)anilino]-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-(dodecylsulfamoyl)anilino]-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 906.55 g/mol, XLogP of 11.83, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-4-(dodecylsulfamoyl)anilino]-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 20589211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).