N-(2-hydroxyethyl)-3-methoxy-4-[3-[6-[[[3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylamino]methyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide

C54H61F6N9O8S2 — CID 130361784

About N-(2-hydroxyethyl)-3-methoxy-4-[3-[6-[[[3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylamino]methyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide

N-(2-hydroxyethyl)-3-methoxy-4-[3-[6-[[[3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylamino]methyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide (PubChem CID 130361784) has the molecular formula C54H61F6N9O8S2 and a molecular weight of 1142.26 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-methoxy-4-[3-[6-[[[3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylamino]methyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(2-hydroxyethyl)-3-methoxy-4-[3-[6-[[[3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylamino]methyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide
• PubChem CID: 130361784
• Molecular Formula: C54H61F6N9O8S2
• Molecular Weight: 1142.26 g/mol
• Exact Mass: 1141.40
• IUPAC Name: N-(2-hydroxyethyl)-3-methoxy-4-[3-[6-[[[3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylamino]methyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide
• SMILES: COc1cc(S(=O)(=O)NCCO)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cc(CNS(=O)(=O)c3ccc(NCC#Cc4cc5c(NC6CCOCC6)cccc5n4CC(F)(F)F)c(OC)c3)cc2n1CC(F)(F)F
• InChI: InChI=1S/C54H61F6N9O8S2/c1-67-22-15-37(16-23-67)66-48-27-36(28-50-44(48)30-40(69(50)35-54(58,59)60)8-6-20-62-46-13-11-41(31-51(46)75-2)78(71,72)63-21-24-70)33-64-79(73,74)42-12-14-47(52(32-42)76-3)61-19-5-7-39-29-43-45(65-38-17-25-77-26-18-38)9-4-10-49(43)68(39)34-53(55,56)57/h4,9-14,27-32,37-38,61-66,70H,15-26,33-35H2,1-3H3
• InChIKey: UUMVQZZYRMHEFE-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 201.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1142.26
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-methoxy-4-[3-[6-[[[3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylamino]methyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide?

The IUPAC name of N-(2-hydroxyethyl)-3-methoxy-4-[3-[6-[[[3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylamino]methyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide (CID 130361784) is N-(2-hydroxyethyl)-3-methoxy-4-[3-[6-[[[3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylamino]methyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide.

What is the SMILES notation for N-(2-hydroxyethyl)-3-methoxy-4-[3-[6-[[[3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylamino]methyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide?

The canonical SMILES for N-(2-hydroxyethyl)-3-methoxy-4-[3-[6-[[[3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylamino]methyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide is COc1cc(S(=O)(=O)NCCO)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cc(CNS(=O)(=O)c3ccc(NCC#Cc4cc5c(NC6CCOCC6)cccc5n4CC(F)(F)F)c(OC)c3)cc2n1CC(F)(F)F.

What is the InChIKey of N-(2-hydroxyethyl)-3-methoxy-4-[3-[6-[[[3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylamino]methyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide?

The InChIKey is UUMVQZZYRMHEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61F6N9O8S2/c1-67-22-15-37(16-23-67)66-48-27-36(28-50-44(48)30-40(69(50)35-54(58,59)60)8-6-20-62-46-13-11-41(31-51(46)75-2)78(71,72)63-21-24-70)33-64-79(73,74)42-12-14-47(52(32-42)76-3)61-19-5-7-39-29-43-45(65-38-17-25-77-26-18-38)9-4-10-49(43)68(39)34-53(55,56)57/h4,9-14,27-32,37-38,61-66,70H,15-26,33-35H2,1-3H3.

What are the key properties of N-(2-hydroxyethyl)-3-methoxy-4-[3-[6-[[[3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylamino]methyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide?

N-(2-hydroxyethyl)-3-methoxy-4-[3-[6-[[[3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylamino]methyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide has a molecular weight of 1142.26 g/mol, XLogP of 7.51, 20 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxyethyl)-3-methoxy-4-[3-[6-[[[3-methoxy-4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylamino]methyl]-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide is sourced from PubChem (CID 130361784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).