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

C50H54Cl2N4O7S — CID 20589213

IUPAC[1-(2-chloro-4-dodecylsulfonylanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(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)c3nc4ccccc4o3)c(C)c2)C2CCCC2)C(=O)c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C50H54Cl2N4O7S/c1-3-4-5-6-7-8-9-10-11-16-29-64(60,61)41-27-28-43(42(52)32-41)54-48(58)47(46(57)35-21-24-38(51)25-22-35)63-50(59)56(39-17-12-13-18-39)40-26-23-36(34(2)30-40)31-37(33-53)49-55-44-19-14-15-20-45(44)62-49/h14-15,19-28,30-32,39,47H,3-13,16-18,29H2,1-2H3,(H,54,58)/b37-31+
InChIKeyCEMXZQSOXQRRBJ-USLOJTSYSA-N
MW925.98 g/mol
LogP12.98
Rot. Bonds21

About [1-(2-chloro-4-dodecylsulfonylanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate

[1-(2-chloro-4-dodecylsulfonylanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate (PubChem CID 20589213) has the molecular formula C50H54Cl2N4O7S and a molecular weight of 925.98 g/mol. Its IUPAC name is [1-(2-chloro-4-dodecylsulfonylanilino)-3-(4-chlorophenyl)-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-dodecylsulfonylanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate
PubChem CID20589213
Molecular FormulaC50H54Cl2N4O7S
Molecular Weight925.98 g/mol
Exact Mass924.31
IUPAC Name[1-(2-chloro-4-dodecylsulfonylanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(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)c3nc4ccccc4o3)c(C)c2)C2CCCC2)C(=O)c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C50H54Cl2N4O7S/c1-3-4-5-6-7-8-9-10-11-16-29-64(60,61)41-27-28-43(42(52)32-41)54-48(58)47(46(57)35-21-24-38(51)25-22-35)63-50(59)56(39-17-12-13-18-39)40-26-23-36(34(2)30-40)31-37(33-53)49-55-44-19-14-15-20-45(44)62-49/h14-15,19-28,30-32,39,47H,3-13,16-18,29H2,1-2H3,(H,54,58)/b37-31+
InChIKeyCEMXZQSOXQRRBJ-USLOJTSYSA-N
XLogP12.98
TPSA159.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.98
LogP ≤ 512.98
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)-3-(4-chlorophenyl)-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-dodecylsulfonylanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate (CID 20589213) is [1-(2-chloro-4-dodecylsulfonylanilino)-3-(4-chlorophenyl)-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-dodecylsulfonylanilino)-3-(4-chlorophenyl)-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-dodecylsulfonylanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(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)c3nc4ccccc4o3)c(C)c2)C2CCCC2)C(=O)c2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of [1-(2-chloro-4-dodecylsulfonylanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?
The InChIKey is CEMXZQSOXQRRBJ-USLOJTSYSA-N. The full InChI is InChI=1S/C50H54Cl2N4O7S/c1-3-4-5-6-7-8-9-10-11-16-29-64(60,61)41-27-28-43(42(52)32-41)54-48(58)47(46(57)35-21-24-38(51)25-22-35)63-50(59)56(39-17-12-13-18-39)40-26-23-36(34(2)30-40)31-37(33-53)49-55-44-19-14-15-20-45(44)62-49/h14-15,19-28,30-32,39,47H,3-13,16-18,29H2,1-2H3,(H,54,58)/b37-31+.
What are the key properties of [1-(2-chloro-4-dodecylsulfonylanilino)-3-(4-chlorophenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?
[1-(2-chloro-4-dodecylsulfonylanilino)-3-(4-chlorophenyl)-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 925.98 g/mol, XLogP of 12.98, 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)-3-(4-chlorophenyl)-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 20589213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).