4-[2-[[2-(4-chlorophenyl)-5-(3-piperidin-1-ylpropoxy)phenyl]methylamino]ethylamino]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide

C49H55ClF3N5O8S2 — CID 131976108

IUPAC4-[2-[[2-(4-chlorophenyl)-5-(3-piperidin-1-ylpropoxy)phenyl]methylamino]ethylamino]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide
SMILESO=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(NCCNCc2cc(OCCCN3CCCCC3)ccc2-c2ccc(Cl)cc2)cc1Oc1ccccc1
InChIInChI=1S/C49H55ClF3N5O8S2/c50-38-12-10-36(11-13-38)43-18-15-41(65-27-7-26-58-24-5-2-6-25-58)30-37(43)34-54-22-23-55-39-14-17-44(46(31-39)66-40-8-3-1-4-9-40)48(59)57-68(62,63)42-16-19-45(56-33-35-20-28-64-29-21-35)47(32-42)67(60,61)49(51,52)53/h1,3-4,8-19,30-32,35,54-56H,2,5-7,20-29,33-34H2,(H,57,59)
InChIKeyOMVYOOOJUDKVFV-UHFFFAOYSA-N
MW998.59 g/mol
LogP9.51
Rot. Bonds21

About 4-[2-[[2-(4-chlorophenyl)-5-(3-piperidin-1-ylpropoxy)phenyl]methylamino]ethylamino]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide

4-[2-[[2-(4-chlorophenyl)-5-(3-piperidin-1-ylpropoxy)phenyl]methylamino]ethylamino]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide (PubChem CID 131976108) has the molecular formula C49H55ClF3N5O8S2 and a molecular weight of 998.59 g/mol. Its IUPAC name is 4-[2-[[2-(4-chlorophenyl)-5-(3-piperidin-1-ylpropoxy)phenyl]methylamino]ethylamino]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide.

Molecular Properties

Compound Name4-[2-[[2-(4-chlorophenyl)-5-(3-piperidin-1-ylpropoxy)phenyl]methylamino]ethylamino]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide
PubChem CID131976108
Molecular FormulaC49H55ClF3N5O8S2
Molecular Weight998.59 g/mol
Exact Mass997.31
IUPAC Name4-[2-[[2-(4-chlorophenyl)-5-(3-piperidin-1-ylpropoxy)phenyl]methylamino]ethylamino]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide
SMILESO=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(NCCNCc2cc(OCCCN3CCCCC3)ccc2-c2ccc(Cl)cc2)cc1Oc1ccccc1
InChIInChI=1S/C49H55ClF3N5O8S2/c50-38-12-10-36(11-13-38)43-18-15-41(65-27-7-26-58-24-5-2-6-25-58)30-37(43)34-54-22-23-55-39-14-17-44(46(31-39)66-40-8-3-1-4-9-40)48(59)57-68(62,63)42-16-19-45(56-33-35-20-28-64-29-21-35)47(32-42)67(60,61)49(51,52)53/h1,3-4,8-19,30-32,35,54-56H,2,5-7,20-29,33-34H2,(H,57,59)
InChIKeyOMVYOOOJUDKVFV-UHFFFAOYSA-N
XLogP9.51
TPSA164.40 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.59
LogP ≤ 59.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[2-[[2-(4-chlorophenyl)-5-(3-piperidin-1-ylpropoxy)phenyl]methylamino]ethylamino]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide with MolForge

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Related Compounds

4-[4-[[2-[4-chloro-2-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methyl]piperazin-1-yl]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide
CID 118646091
4-[4-[[2-(4-chlorophenyl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide
CID 46830681
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
5-[[4-[2-[[2-(4-chlorophenyl)-5-morpholin-4-ylphenyl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-(oxan-4-ylmethylamino)benzeneamine oxide
CID 131976088
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylethoxy)phenoxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 46235102
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide
CID 46831857
[4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]phenyl]methyl-ethylcarbamic acid
CID 67536915
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[2-(dimethylamino)-2-oxoethoxy]phenoxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 46235544
4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 131976638
N-[4-[[(2R)-4-(azepan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]benzamide
CID 131976615
4-[2-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 131976525
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 56591166

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(4-chlorophenyl)-5-(3-piperidin-1-ylpropoxy)phenyl]methylamino]ethylamino]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide?
The IUPAC name of 4-[2-[[2-(4-chlorophenyl)-5-(3-piperidin-1-ylpropoxy)phenyl]methylamino]ethylamino]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide (CID 131976108) is 4-[2-[[2-(4-chlorophenyl)-5-(3-piperidin-1-ylpropoxy)phenyl]methylamino]ethylamino]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide.
What is the SMILES notation for 4-[2-[[2-(4-chlorophenyl)-5-(3-piperidin-1-ylpropoxy)phenyl]methylamino]ethylamino]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide?
The canonical SMILES for 4-[2-[[2-(4-chlorophenyl)-5-(3-piperidin-1-ylpropoxy)phenyl]methylamino]ethylamino]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide is O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(NCCNCc2cc(OCCCN3CCCCC3)ccc2-c2ccc(Cl)cc2)cc1Oc1ccccc1.
What is the InChIKey of 4-[2-[[2-(4-chlorophenyl)-5-(3-piperidin-1-ylpropoxy)phenyl]methylamino]ethylamino]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide?
The InChIKey is OMVYOOOJUDKVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55ClF3N5O8S2/c50-38-12-10-36(11-13-38)43-18-15-41(65-27-7-26-58-24-5-2-6-25-58)30-37(43)34-54-22-23-55-39-14-17-44(46(31-39)66-40-8-3-1-4-9-40)48(59)57-68(62,63)42-16-19-45(56-33-35-20-28-64-29-21-35)47(32-42)67(60,61)49(51,52)53/h1,3-4,8-19,30-32,35,54-56H,2,5-7,20-29,33-34H2,(H,57,59).
What are the key properties of 4-[2-[[2-(4-chlorophenyl)-5-(3-piperidin-1-ylpropoxy)phenyl]methylamino]ethylamino]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide?
4-[2-[[2-(4-chlorophenyl)-5-(3-piperidin-1-ylpropoxy)phenyl]methylamino]ethylamino]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide has a molecular weight of 998.59 g/mol, XLogP of 9.51, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(4-chlorophenyl)-5-(3-piperidin-1-ylpropoxy)phenyl]methylamino]ethylamino]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide is sourced from PubChem (CID 131976108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).