[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-methylcarbamate

C50H57ClN4O7S — CID 20589216

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-methylcarbamate
SMILESCCCCCCCCCCCCS(=O)(=O)c1ccc(NC(=O)C(OC(=O)N(C)c2ccc(/C=C(\C#N)c3nc4cc(C(C)(C)C)ccc4o3)c(C)c2)C(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C50H57ClN4O7S/c1-7-8-9-10-11-12-13-14-15-19-28-63(59,60)40-25-26-42(41(51)32-40)53-47(57)46(45(56)35-20-17-16-18-21-35)62-49(58)55(6)39-24-22-36(34(2)29-39)30-37(33-52)48-54-43-31-38(50(3,4)5)23-27-44(43)61-48/h16-18,20-27,29-32,46H,7-15,19,28H2,1-6H3,(H,53,57)/b37-30+
InChIKeyAAHURGQQQRRXPE-GGFUHWEBSA-N
MW893.55 g/mol
LogP12.31
Rot. Bonds20

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-methylcarbamate

[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-methylcarbamate (PubChem CID 20589216) has the molecular formula C50H57ClN4O7S and a molecular weight of 893.55 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-methylcarbamate.

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-methylcarbamate
PubChem CID20589216
Molecular FormulaC50H57ClN4O7S
Molecular Weight893.55 g/mol
Exact Mass892.36
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-methylcarbamate
SMILESCCCCCCCCCCCCS(=O)(=O)c1ccc(NC(=O)C(OC(=O)N(C)c2ccc(/C=C(\C#N)c3nc4cc(C(C)(C)C)ccc4o3)c(C)c2)C(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C50H57ClN4O7S/c1-7-8-9-10-11-12-13-14-15-19-28-63(59,60)40-25-26-42(41(51)32-40)53-47(57)46(45(56)35-20-17-16-18-21-35)62-49(58)55(6)39-24-22-36(34(2)29-39)30-37(33-52)48-54-43-31-38(50(3,4)5)23-27-44(43)61-48/h16-18,20-27,29-32,46H,7-15,19,28H2,1-6H3,(H,53,57)/b37-30+
InChIKeyAAHURGQQQRRXPE-GGFUHWEBSA-N
XLogP12.31
TPSA159.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.55
LogP ≤ 512.31
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-methylcarbamate?
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-methylcarbamate (CID 20589216) 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-methylcarbamate.
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-methylcarbamate?
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-methylcarbamate is CCCCCCCCCCCCS(=O)(=O)c1ccc(NC(=O)C(OC(=O)N(C)c2ccc(/C=C(\C#N)c3nc4cc(C(C)(C)C)ccc4o3)c(C)c2)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-methylcarbamate?
The InChIKey is AAHURGQQQRRXPE-GGFUHWEBSA-N. The full InChI is InChI=1S/C50H57ClN4O7S/c1-7-8-9-10-11-12-13-14-15-19-28-63(59,60)40-25-26-42(41(51)32-40)53-47(57)46(45(56)35-20-17-16-18-21-35)62-49(58)55(6)39-24-22-36(34(2)29-39)30-37(33-52)48-54-43-31-38(50(3,4)5)23-27-44(43)61-48/h16-18,20-27,29-32,46H,7-15,19,28H2,1-6H3,(H,53,57)/b37-30+.
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-methylcarbamate?
[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-methylcarbamate has a molecular weight of 893.55 g/mol, XLogP of 12.31, 20 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-methylcarbamate is sourced from PubChem (CID 20589216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).