[1-[2-chloro-5-[[2-(methanesulfonamido)-4-methylphenyl]methyl]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-(5,7-dimethyl-1,3-benzoxazol-2-yl)ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate

C47H50ClN5O7S — CID 20661509

About [1-[2-chloro-5-[[2-(methanesulfonamido)-4-methylphenyl]methyl]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-(5,7-dimethyl-1,3-benzoxazol-2-yl)ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate

[1-[2-chloro-5-[[2-(methanesulfonamido)-4-methylphenyl]methyl]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-(5,7-dimethyl-1,3-benzoxazol-2-yl)ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate (PubChem CID 20661509) has the molecular formula C47H50ClN5O7S and a molecular weight of 864.46 g/mol. Its IUPAC name is [1-[2-chloro-5-[[2-(methanesulfonamido)-4-methylphenyl]methyl]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-(5,7-dimethyl-1,3-benzoxazol-2-yl)ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate.

Molecular Properties

• Compound Name: [1-[2-chloro-5-[[2-(methanesulfonamido)-4-methylphenyl]methyl]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-(5,7-dimethyl-1,3-benzoxazol-2-yl)ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate
• PubChem CID: 20661509
• Molecular Formula: C47H50ClN5O7S
• Molecular Weight: 864.46 g/mol
• Exact Mass: 863.31
• IUPAC Name: [1-[2-chloro-5-[[2-(methanesulfonamido)-4-methylphenyl]methyl]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-(5,7-dimethyl-1,3-benzoxazol-2-yl)ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate
• SMILES: Cc1ccc(Cc2ccc(Cl)c(NC(=O)C(OC(=O)N(c3ccc(/C=C(\C#N)c4nc5cc(C)cc(C)c5o4)c(C)c3)C3CCCC3)C(=O)C(C)(C)C)c2)c(NS(C)(=O)=O)c1
• InChI: InChI=1S/C47H50ClN5O7S/c1-27-13-15-33(38(20-27)52-61(8,57)58)23-31-14-18-37(48)39(24-31)50-44(55)42(43(54)47(5,6)7)60-46(56)53(35-11-9-10-12-35)36-17-16-32(29(3)22-36)25-34(26-49)45-51-40-21-28(2)19-30(4)41(40)59-45/h13-22,24-25,35,42,52H,9-12,23H2,1-8H3,(H,50,55)/b34-25+
• InChIKey: IFERDKKMNZRBFP-YQCHCMBFSA-N
• XLogP: 10.25
• TPSA: 171.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.46
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-5-[[2-(methanesulfonamido)-4-methylphenyl]methyl]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-(5,7-dimethyl-1,3-benzoxazol-2-yl)ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?

The IUPAC name of [1-[2-chloro-5-[[2-(methanesulfonamido)-4-methylphenyl]methyl]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-(5,7-dimethyl-1,3-benzoxazol-2-yl)ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate (CID 20661509) is [1-[2-chloro-5-[[2-(methanesulfonamido)-4-methylphenyl]methyl]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-(5,7-dimethyl-1,3-benzoxazol-2-yl)ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate.

What is the SMILES notation for [1-[2-chloro-5-[[2-(methanesulfonamido)-4-methylphenyl]methyl]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-(5,7-dimethyl-1,3-benzoxazol-2-yl)ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?

The canonical SMILES for [1-[2-chloro-5-[[2-(methanesulfonamido)-4-methylphenyl]methyl]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-(5,7-dimethyl-1,3-benzoxazol-2-yl)ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate is Cc1ccc(Cc2ccc(Cl)c(NC(=O)C(OC(=O)N(c3ccc(/C=C(\C#N)c4nc5cc(C)cc(C)c5o4)c(C)c3)C3CCCC3)C(=O)C(C)(C)C)c2)c(NS(C)(=O)=O)c1.

What is the InChIKey of [1-[2-chloro-5-[[2-(methanesulfonamido)-4-methylphenyl]methyl]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-(5,7-dimethyl-1,3-benzoxazol-2-yl)ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?

The InChIKey is IFERDKKMNZRBFP-YQCHCMBFSA-N. The full InChI is InChI=1S/C47H50ClN5O7S/c1-27-13-15-33(38(20-27)52-61(8,57)58)23-31-14-18-37(48)39(24-31)50-44(55)42(43(54)47(5,6)7)60-46(56)53(35-11-9-10-12-35)36-17-16-32(29(3)22-36)25-34(26-49)45-51-40-21-28(2)19-30(4)41(40)59-45/h13-22,24-25,35,42,52H,9-12,23H2,1-8H3,(H,50,55)/b34-25+.

What are the key properties of [1-[2-chloro-5-[[2-(methanesulfonamido)-4-methylphenyl]methyl]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-(5,7-dimethyl-1,3-benzoxazol-2-yl)ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?

[1-[2-chloro-5-[[2-(methanesulfonamido)-4-methylphenyl]methyl]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-(5,7-dimethyl-1,3-benzoxazol-2-yl)ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate has a molecular weight of 864.46 g/mol, XLogP of 10.25, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-chloro-5-[[2-(methanesulfonamido)-4-methylphenyl]methyl]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-(5,7-dimethyl-1,3-benzoxazol-2-yl)ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate is sourced from PubChem (CID 20661509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).