[1-[2-chloro-5-(hexadecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-dodecylcarbamate

C62H82ClN5O8S — CID 54375728

IUPAC[1-[2-chloro-5-(hexadecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-dodecylcarbamate
SMILESCCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(Cl)c(NC(=O)C(OC(=O)N(CCCCCCCCCCCC)c2ccc(C=C(C#N)c3nc4ccccc4o3)c(C)c2)C(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C62H82ClN5O8S/c1-5-7-9-11-13-15-17-18-19-20-21-23-25-29-41-65-77(72,73)53-39-40-54(63)56(45-53)66-60(70)59(58(69)48-34-37-52(74-4)38-35-48)76-62(71)68(42-30-26-24-22-16-14-12-10-8-6-2)51-36-33-49(47(3)43-51)44-50(46-64)61-67-55-31-27-28-32-57(55)75-61/h27-28,31-40,43-45,59,65H,5-26,29-30,41-42H2,1-4H3,(H,66,70)
InChIKeyUWJAKTKTRUHNNX-UHFFFAOYSA-N
MW1092.88 g/mol
LogP16.38
Rot. Bonds37

About [1-[2-chloro-5-(hexadecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-dodecylcarbamate

[1-[2-chloro-5-(hexadecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-dodecylcarbamate (PubChem CID 54375728) has the molecular formula C62H82ClN5O8S and a molecular weight of 1092.88 g/mol. Its IUPAC name is [1-[2-chloro-5-(hexadecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-dodecylcarbamate.

Molecular Properties

Compound Name[1-[2-chloro-5-(hexadecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-dodecylcarbamate
PubChem CID54375728
Molecular FormulaC62H82ClN5O8S
Molecular Weight1092.88 g/mol
Exact Mass1091.56
IUPAC Name[1-[2-chloro-5-(hexadecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-dodecylcarbamate
SMILESCCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(Cl)c(NC(=O)C(OC(=O)N(CCCCCCCCCCCC)c2ccc(C=C(C#N)c3nc4ccccc4o3)c(C)c2)C(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C62H82ClN5O8S/c1-5-7-9-11-13-15-17-18-19-20-21-23-25-29-41-65-77(72,73)53-39-40-54(63)56(45-53)66-60(70)59(58(69)48-34-37-52(74-4)38-35-48)76-62(71)68(42-30-26-24-22-16-14-12-10-8-6-2)51-36-33-49(47(3)43-51)44-50(46-64)61-67-55-31-27-28-32-57(55)75-61/h27-28,31-40,43-45,59,65H,5-26,29-30,41-42H2,1-4H3,(H,66,70)
InChIKeyUWJAKTKTRUHNNX-UHFFFAOYSA-N
XLogP16.38
TPSA180.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds37
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001092.88
LogP ≤ 516.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze [1-[2-chloro-5-(hexadecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-dodecylcarbamate with MolForge

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Related Compounds

[1-[2-chloro-5-[(4-hydroxyphenyl)methyl]anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate;[1-[2-chloro-5-[[2-(methanesulfonamido)naphthalen-1-yl]methyl]anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] 2-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]acetate
CID 90749504
[1-[2-chloro-5-[[4-(methanesulfonamido)phenyl]sulfonylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate
CID 59930937
[1-[5-[[2,4-bis(methanesulfonamido)phenyl]sulfonylamino]-2-chloroanilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate
CID 59930951
N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(4-methoxy-5-phenyl-1,3-oxazol-2-yl)-3-oxopropanamide
CID 20821031
[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126082416
N-(4-fluorophenyl)-N-[3-[(4-methoxyphenyl)sulfonylamino]propyl]benzamide
CID 42726365
2-chloro-N-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-(4-methoxyphenyl)-3-oxopropanamide
CID 88508931
N-(2-chlorophenyl)-4-(pentylsulfamoyl)benzamide
CID 109061392
2-(1,3-benzoxazol-2-yl)-3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 2919890
N-(3-methoxyphenyl)-4-(pentylsulfamoyl)benzamide
CID 109061401
3-amino-4-chloro-N-dodecylbenzenesulfonamide
CID 5086420
(E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 126049021

Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-5-(hexadecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-dodecylcarbamate?
The IUPAC name of [1-[2-chloro-5-(hexadecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-dodecylcarbamate (CID 54375728) is [1-[2-chloro-5-(hexadecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-dodecylcarbamate.
What is the SMILES notation for [1-[2-chloro-5-(hexadecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-dodecylcarbamate?
The canonical SMILES for [1-[2-chloro-5-(hexadecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-dodecylcarbamate is CCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(Cl)c(NC(=O)C(OC(=O)N(CCCCCCCCCCCC)c2ccc(C=C(C#N)c3nc4ccccc4o3)c(C)c2)C(=O)c2ccc(OC)cc2)c1.
What is the InChIKey of [1-[2-chloro-5-(hexadecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-dodecylcarbamate?
The InChIKey is UWJAKTKTRUHNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H82ClN5O8S/c1-5-7-9-11-13-15-17-18-19-20-21-23-25-29-41-65-77(72,73)53-39-40-54(63)56(45-53)66-60(70)59(58(69)48-34-37-52(74-4)38-35-48)76-62(71)68(42-30-26-24-22-16-14-12-10-8-6-2)51-36-33-49(47(3)43-51)44-50(46-64)61-67-55-31-27-28-32-57(55)75-61/h27-28,31-40,43-45,59,65H,5-26,29-30,41-42H2,1-4H3,(H,66,70).
What are the key properties of [1-[2-chloro-5-(hexadecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-dodecylcarbamate?
[1-[2-chloro-5-(hexadecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-dodecylcarbamate has a molecular weight of 1092.88 g/mol, XLogP of 16.38, 37 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-5-(hexadecylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-3-methylphenyl]-N-dodecylcarbamate is sourced from PubChem (CID 54375728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).