4-[3-[4-(oxan-4-ylamino)-5-[[4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfonamide

C51H47F12N7O8S2 — CID 130361790

IUPAC4-[3-[4-(oxan-4-ylamino)-5-[[4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCOCC4)c(CS(=O)(=O)c4ccc(NCC#Cc5cc6c(NC7CCOCC7)cccc6n5CC(F)(F)F)c(OC(F)(F)F)c4)ccc3n2CC(F)(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C51H47F12N7O8S2/c52-48(53,54)29-69-34(24-38-40(6-1-7-43(38)69)67-32-14-20-75-21-15-32)4-2-18-65-41-11-9-36(26-45(41)77-50(58,59)60)79(71,72)28-31-8-13-44-39(47(31)68-33-16-22-76-23-17-33)25-35(70(44)30-49(55,56)57)5-3-19-66-42-12-10-37(80(64,73)74)27-46(42)78-51(61,62)63/h1,6-13,24-27,32-33,65-68H,14-23,28-30H2,(H2,64,73,74)
InChIKeyFSTZOURWJOTING-UHFFFAOYSA-N
MW1178.09 g/mol
LogP10.25
Rot. Bonds16

About 4-[3-[4-(oxan-4-ylamino)-5-[[4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfonamide

4-[3-[4-(oxan-4-ylamino)-5-[[4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfonamide (PubChem CID 130361790) has the molecular formula C51H47F12N7O8S2 and a molecular weight of 1178.09 g/mol. Its IUPAC name is 4-[3-[4-(oxan-4-ylamino)-5-[[4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[4-(oxan-4-ylamino)-5-[[4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfonamide
PubChem CID130361790
Molecular FormulaC51H47F12N7O8S2
Molecular Weight1178.09 g/mol
Exact Mass1177.27
IUPAC Name4-[3-[4-(oxan-4-ylamino)-5-[[4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCOCC4)c(CS(=O)(=O)c4ccc(NCC#Cc5cc6c(NC7CCOCC7)cccc6n5CC(F)(F)F)c(OC(F)(F)F)c4)ccc3n2CC(F)(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C51H47F12N7O8S2/c52-48(53,54)29-69-34(24-38-40(6-1-7-43(38)69)67-32-14-20-75-21-15-32)4-2-18-65-41-11-9-36(26-45(41)77-50(58,59)60)79(71,72)28-31-8-13-44-39(47(31)68-33-16-22-76-23-17-33)25-35(70(44)30-49(55,56)57)5-3-19-66-42-12-10-37(80(64,73)74)27-46(42)78-51(61,62)63/h1,6-13,24-27,32-33,65-68H,14-23,28-30H2,(H2,64,73,74)
InChIKeyFSTZOURWJOTING-UHFFFAOYSA-N
XLogP10.25
TPSA189.20 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001178.09
LogP ≤ 510.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[3-[4-(oxan-4-ylamino)-5-[[4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(oxan-4-ylamino)-5-[[4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 4-[3-[4-(oxan-4-ylamino)-5-[[4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfonamide (CID 130361790) is 4-[3-[4-(oxan-4-ylamino)-5-[[4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 4-[3-[4-(oxan-4-ylamino)-5-[[4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 4-[3-[4-(oxan-4-ylamino)-5-[[4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfonamide is NS(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCOCC4)c(CS(=O)(=O)c4ccc(NCC#Cc5cc6c(NC7CCOCC7)cccc6n5CC(F)(F)F)c(OC(F)(F)F)c4)ccc3n2CC(F)(F)F)c(OC(F)(F)F)c1.
What is the InChIKey of 4-[3-[4-(oxan-4-ylamino)-5-[[4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is FSTZOURWJOTING-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H47F12N7O8S2/c52-48(53,54)29-69-34(24-38-40(6-1-7-43(38)69)67-32-14-20-75-21-15-32)4-2-18-65-41-11-9-36(26-45(41)77-50(58,59)60)79(71,72)28-31-8-13-44-39(47(31)68-33-16-22-76-23-17-33)25-35(70(44)30-49(55,56)57)5-3-19-66-42-12-10-37(80(64,73)74)27-46(42)78-51(61,62)63/h1,6-13,24-27,32-33,65-68H,14-23,28-30H2,(H2,64,73,74).
What are the key properties of 4-[3-[4-(oxan-4-ylamino)-5-[[4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfonamide?
4-[3-[4-(oxan-4-ylamino)-5-[[4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 1178.09 g/mol, XLogP of 10.25, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(oxan-4-ylamino)-5-[[4-[3-[4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 130361790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).