4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]-2-(2,3-dihydro-1H-indol-5-yloxy)-N-[3-[hydroxy(oxido)amino]-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

C42H44ClN6O7S- — CID 163913630

About 4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]-2-(2,3-dihydro-1H-indol-5-yloxy)-N-[3-[hydroxy(oxido)amino]-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]-2-(2,3-dihydro-1H-indol-5-yloxy)-N-[3-[hydroxy(oxido)amino]-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide (PubChem CID 163913630) has the molecular formula C42H44ClN6O7S- and a molecular weight of 812.37 g/mol. Its IUPAC name is 4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]-2-(2,3-dihydro-1H-indol-5-yloxy)-N-[3-[hydroxy(oxido)amino]-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]-2-(2,3-dihydro-1H-indol-5-yloxy)-N-[3-[hydroxy(oxido)amino]-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
• PubChem CID: 163913630
• Molecular Formula: C42H44ClN6O7S-
• Molecular Weight: 812.37 g/mol
• Exact Mass: 811.27
• IUPAC Name: 4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]-2-(2,3-dihydro-1H-indol-5-yloxy)-N-[3-[hydroxy(oxido)amino]-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c(N([O-])O)c1)c1ccc(NCCNCc2ccccc2-c2ccc(Cl)cc2)cc1Oc1ccc2c(c1)CCN2
• InChI: InChI=1S/C42H44ClN6O7S/c43-32-7-5-29(6-8-32)36-4-2-1-3-31(36)27-44-19-20-45-33-9-12-37(41(24-33)56-34-10-13-38-30(23-34)15-18-46-38)42(50)48-57(53,54)35-11-14-39(40(25-35)49(51)52)47-26-28-16-21-55-22-17-28/h1-14,23-25,28,44-47,51H,15-22,26-27H2,(H,48,50)/q-1
• InChIKey: CTTCCRFWUOAXFV-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 176.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	812.37
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]-2-(2,3-dihydro-1H-indol-5-yloxy)-N-[3-[hydroxy(oxido)amino]-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]-2-(2,3-dihydro-1H-indol-5-yloxy)-N-[3-[hydroxy(oxido)amino]-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide (CID 163913630) is 4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]-2-(2,3-dihydro-1H-indol-5-yloxy)-N-[3-[hydroxy(oxido)amino]-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]-2-(2,3-dihydro-1H-indol-5-yloxy)-N-[3-[hydroxy(oxido)amino]-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]-2-(2,3-dihydro-1H-indol-5-yloxy)-N-[3-[hydroxy(oxido)amino]-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c(N([O-])O)c1)c1ccc(NCCNCc2ccccc2-c2ccc(Cl)cc2)cc1Oc1ccc2c(c1)CCN2.

What is the InChIKey of 4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]-2-(2,3-dihydro-1H-indol-5-yloxy)-N-[3-[hydroxy(oxido)amino]-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The InChIKey is CTTCCRFWUOAXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44ClN6O7S/c43-32-7-5-29(6-8-32)36-4-2-1-3-31(36)27-44-19-20-45-33-9-12-37(41(24-33)56-34-10-13-38-30(23-34)15-18-46-38)42(50)48-57(53,54)35-11-14-39(40(25-35)49(51)52)47-26-28-16-21-55-22-17-28/h1-14,23-25,28,44-47,51H,15-22,26-27H2,(H,48,50)/q-1.

What are the key properties of 4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]-2-(2,3-dihydro-1H-indol-5-yloxy)-N-[3-[hydroxy(oxido)amino]-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]-2-(2,3-dihydro-1H-indol-5-yloxy)-N-[3-[hydroxy(oxido)amino]-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide has a molecular weight of 812.37 g/mol, XLogP of 7.62, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]-2-(2,3-dihydro-1H-indol-5-yloxy)-N-[3-[hydroxy(oxido)amino]-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 163913630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).