[1-[2-chloro-5-[[4-(methanesulfonamido)naphthalen-1-yl]sulfonylamino]anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(Z)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-ethylcarbamate

C55H55ClN6O10S2 — CID 59039958

About [1-[2-chloro-5-[[4-(methanesulfonamido)naphthalen-1-yl]sulfonylamino]anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(Z)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-ethylcarbamate

[1-[2-chloro-5-[[4-(methanesulfonamido)naphthalen-1-yl]sulfonylamino]anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(Z)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-ethylcarbamate (PubChem CID 59039958) has the molecular formula C55H55ClN6O10S2 and a molecular weight of 1059.66 g/mol. Its IUPAC name is [1-[2-chloro-5-[[4-(methanesulfonamido)naphthalen-1-yl]sulfonylamino]anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(Z)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: [1-[2-chloro-5-[[4-(methanesulfonamido)naphthalen-1-yl]sulfonylamino]anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(Z)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-ethylcarbamate
• PubChem CID: 59039958
• Molecular Formula: C55H55ClN6O10S2
• Molecular Weight: 1059.66 g/mol
• Exact Mass: 1058.31
• IUPAC Name: [1-[2-chloro-5-[[4-(methanesulfonamido)naphthalen-1-yl]sulfonylamino]anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(Z)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-ethylcarbamate
• SMILES: CCN(C(=O)OC(C(=O)Nc1cc(NS(=O)(=O)c2ccc(NS(C)(=O)=O)c3ccccc23)ccc1Cl)C(=O)c1ccc(OC)cc1)c1ccc(/C=C(/C#N)c2nc3cc(C(C)(C)CC(C)(C)C)ccc3o2)c(C)c1
• InChI: InChI=1S/C55H55ClN6O10S2/c1-10-62(39-20-15-35(33(2)27-39)28-36(31-57)52-59-46-29-37(18-25-47(46)71-52)55(6,7)32-54(3,4)5)53(65)72-50(49(63)34-16-21-40(70-8)22-17-34)51(64)58-45-30-38(19-23-43(45)56)60-74(68,69)48-26-24-44(61-73(9,66)67)41-13-11-12-14-42(41)48/h11-30,50,60-61H,10,32H2,1-9H3,(H,58,64)/b36-28-
• InChIKey: OWBYLDHQTWYPSJ-DKJXEYTPSA-N
• XLogP: 11.75
• TPSA: 227.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.66
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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)naphthalen-1-yl]sulfonylamino]anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(Z)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-ethylcarbamate?

The IUPAC name of [1-[2-chloro-5-[[4-(methanesulfonamido)naphthalen-1-yl]sulfonylamino]anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(Z)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-ethylcarbamate (CID 59039958) is [1-[2-chloro-5-[[4-(methanesulfonamido)naphthalen-1-yl]sulfonylamino]anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(Z)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-ethylcarbamate.

What is the SMILES notation for [1-[2-chloro-5-[[4-(methanesulfonamido)naphthalen-1-yl]sulfonylamino]anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(Z)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-ethylcarbamate?

The canonical SMILES for [1-[2-chloro-5-[[4-(methanesulfonamido)naphthalen-1-yl]sulfonylamino]anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(Z)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-ethylcarbamate is CCN(C(=O)OC(C(=O)Nc1cc(NS(=O)(=O)c2ccc(NS(C)(=O)=O)c3ccccc23)ccc1Cl)C(=O)c1ccc(OC)cc1)c1ccc(/C=C(/C#N)c2nc3cc(C(C)(C)CC(C)(C)C)ccc3o2)c(C)c1.

What is the InChIKey of [1-[2-chloro-5-[[4-(methanesulfonamido)naphthalen-1-yl]sulfonylamino]anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(Z)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-ethylcarbamate?

The InChIKey is OWBYLDHQTWYPSJ-DKJXEYTPSA-N. The full InChI is InChI=1S/C55H55ClN6O10S2/c1-10-62(39-20-15-35(33(2)27-39)28-36(31-57)52-59-46-29-37(18-25-47(46)71-52)55(6,7)32-54(3,4)5)53(65)72-50(49(63)34-16-21-40(70-8)22-17-34)51(64)58-45-30-38(19-23-43(45)56)60-74(68,69)48-26-24-44(61-73(9,66)67)41-13-11-12-14-42(41)48/h11-30,50,60-61H,10,32H2,1-9H3,(H,58,64)/b36-28-.

What are the key properties of [1-[2-chloro-5-[[4-(methanesulfonamido)naphthalen-1-yl]sulfonylamino]anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(Z)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-ethylcarbamate?

[1-[2-chloro-5-[[4-(methanesulfonamido)naphthalen-1-yl]sulfonylamino]anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(Z)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-ethylcarbamate has a molecular weight of 1059.66 g/mol, XLogP of 11.75, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-chloro-5-[[4-(methanesulfonamido)naphthalen-1-yl]sulfonylamino]anilino]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl] N-[4-[(Z)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-ethylcarbamate is sourced from PubChem (CID 59039958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).