[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

C51H59ClN6O9S2 — CID 59930937

About [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

[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 (PubChem CID 59930937) has the molecular formula C51H59ClN6O9S2 and a molecular weight of 999.65 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 59930937
• Molecular Formula: C51H59ClN6O9S2
• Molecular Weight: 999.65 g/mol
• Exact Mass: 998.35
• IUPAC Name: [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
• SMILES: Cc1cc(N(C(=O)OC(C(=O)Nc2cc(NS(=O)(=O)c3ccc(NS(C)(=O)=O)cc3)ccc2Cl)C(=O)C(C)(C)C)C2CCCC2)ccc1/C=C(\C#N)c1nc2cc(C(C)(C)CC(C)(C)C)ccc2o1
• InChI: InChI=1S/C51H59ClN6O9S2/c1-31-25-38(20-15-32(31)26-33(29-53)47-55-42-27-34(16-24-43(42)66-47)51(8,9)30-49(2,3)4)58(37-13-11-12-14-37)48(61)67-44(45(59)50(5,6)7)46(60)54-41-28-36(19-23-40(41)52)57-69(64,65)39-21-17-35(18-22-39)56-68(10,62)63/h15-28,37,44,56-57H,11-14,30H2,1-10H3,(H,54,60)/b33-26+
• InChIKey: GXDMRDAPGRISDM-MHTZHOPKSA-N
• XLogP: 11.25
• TPSA: 217.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.65
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[[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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is Cc1cc(N(C(=O)OC(C(=O)Nc2cc(NS(=O)(=O)c3ccc(NS(C)(=O)=O)cc3)ccc2Cl)C(=O)C(C)(C)C)C2CCCC2)ccc1/C=C(\C#N)c1nc2cc(C(C)(C)CC(C)(C)C)ccc2o1.

What is the InChIKey of [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?

The InChIKey is GXDMRDAPGRISDM-MHTZHOPKSA-N. The full InChI is InChI=1S/C51H59ClN6O9S2/c1-31-25-38(20-15-32(31)26-33(29-53)47-55-42-27-34(16-24-43(42)66-47)51(8,9)30-49(2,3)4)58(37-13-11-12-14-37)48(61)67-44(45(59)50(5,6)7)46(60)54-41-28-36(19-23-40(41)52)57-69(64,65)39-21-17-35(18-22-39)56-68(10,62)63/h15-28,37,44,56-57H,11-14,30H2,1-10H3,(H,54,60)/b33-26+.

What are the key properties of [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?

[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 has a molecular weight of 999.65 g/mol, XLogP of 11.25, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 59930937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).