N-(2-cyanoethyl)-N-[4-[[7-[[2-cyanoethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl-(4-methylphenyl)sulfonylamino]but-2-ynyl]-4-methylbenzenesulfonamide

C48H50N6O8S4 — CID 46867770

IUPACN-(2-cyanoethyl)-N-[4-[[7-[[2-cyanoethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl-(4-methylphenyl)sulfonylamino]but-2-ynyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC#CCN(Cc2cc(CN(CCC#N)S(=O)(=O)c3ccc(C)cc3)c3c(c2)CN(S(=O)(=O)c2ccc(C)cc2)C3)S(=O)(=O)c2ccc(C)cc2)CCC#N)cc1
InChIInChI=1S/C48H50N6O8S4/c1-37-9-17-44(18-10-37)63(55,56)51(29-7-25-49)27-5-6-28-52(64(57,58)45-19-11-38(2)12-20-45)33-41-31-42(34-53(30-8-26-50)65(59,60)46-21-13-39(3)14-22-46)48-36-54(35-43(48)32-41)66(61,62)47-23-15-40(4)16-24-47/h9-24,31-32H,7-8,27-30,33-36H2,1-4H3
InChIKeyXWXBESKAMXOYHB-UHFFFAOYSA-N
MW967.23 g/mol
LogP6.53
Rot. Bonds18

About N-(2-cyanoethyl)-N-[4-[[7-[[2-cyanoethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl-(4-methylphenyl)sulfonylamino]but-2-ynyl]-4-methylbenzenesulfonamide

N-(2-cyanoethyl)-N-[4-[[7-[[2-cyanoethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl-(4-methylphenyl)sulfonylamino]but-2-ynyl]-4-methylbenzenesulfonamide (PubChem CID 46867770) has the molecular formula C48H50N6O8S4 and a molecular weight of 967.23 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-[4-[[7-[[2-cyanoethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl-(4-methylphenyl)sulfonylamino]but-2-ynyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-[4-[[7-[[2-cyanoethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl-(4-methylphenyl)sulfonylamino]but-2-ynyl]-4-methylbenzenesulfonamide
PubChem CID46867770
Molecular FormulaC48H50N6O8S4
Molecular Weight967.23 g/mol
Exact Mass966.26
IUPAC NameN-(2-cyanoethyl)-N-[4-[[7-[[2-cyanoethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl-(4-methylphenyl)sulfonylamino]but-2-ynyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC#CCN(Cc2cc(CN(CCC#N)S(=O)(=O)c3ccc(C)cc3)c3c(c2)CN(S(=O)(=O)c2ccc(C)cc2)C3)S(=O)(=O)c2ccc(C)cc2)CCC#N)cc1
InChIInChI=1S/C48H50N6O8S4/c1-37-9-17-44(18-10-37)63(55,56)51(29-7-25-49)27-5-6-28-52(64(57,58)45-19-11-38(2)12-20-45)33-41-31-42(34-53(30-8-26-50)65(59,60)46-21-13-39(3)14-22-46)48-36-54(35-43(48)32-41)66(61,62)47-23-15-40(4)16-24-47/h9-24,31-32H,7-8,27-30,33-36H2,1-4H3
InChIKeyXWXBESKAMXOYHB-UHFFFAOYSA-N
XLogP6.53
TPSA197.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.23
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-(2-cyanoethyl)-N-[4-[[7-[[2-cyanoethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl-(4-methylphenyl)sulfonylamino]but-2-ynyl]-4-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-[4-[[7-[[2-cyanoethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl-(4-methylphenyl)sulfonylamino]but-2-ynyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-N-[4-[[7-[[2-cyanoethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl-(4-methylphenyl)sulfonylamino]but-2-ynyl]-4-methylbenzenesulfonamide (CID 46867770) is N-(2-cyanoethyl)-N-[4-[[7-[[2-cyanoethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl-(4-methylphenyl)sulfonylamino]but-2-ynyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-[4-[[7-[[2-cyanoethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl-(4-methylphenyl)sulfonylamino]but-2-ynyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-N-[4-[[7-[[2-cyanoethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl-(4-methylphenyl)sulfonylamino]but-2-ynyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC#CCN(Cc2cc(CN(CCC#N)S(=O)(=O)c3ccc(C)cc3)c3c(c2)CN(S(=O)(=O)c2ccc(C)cc2)C3)S(=O)(=O)c2ccc(C)cc2)CCC#N)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-[4-[[7-[[2-cyanoethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl-(4-methylphenyl)sulfonylamino]but-2-ynyl]-4-methylbenzenesulfonamide?
The InChIKey is XWXBESKAMXOYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50N6O8S4/c1-37-9-17-44(18-10-37)63(55,56)51(29-7-25-49)27-5-6-28-52(64(57,58)45-19-11-38(2)12-20-45)33-41-31-42(34-53(30-8-26-50)65(59,60)46-21-13-39(3)14-22-46)48-36-54(35-43(48)32-41)66(61,62)47-23-15-40(4)16-24-47/h9-24,31-32H,7-8,27-30,33-36H2,1-4H3.
What are the key properties of N-(2-cyanoethyl)-N-[4-[[7-[[2-cyanoethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl-(4-methylphenyl)sulfonylamino]but-2-ynyl]-4-methylbenzenesulfonamide?
N-(2-cyanoethyl)-N-[4-[[7-[[2-cyanoethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl-(4-methylphenyl)sulfonylamino]but-2-ynyl]-4-methylbenzenesulfonamide has a molecular weight of 967.23 g/mol, XLogP of 6.53, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-[4-[[7-[[2-cyanoethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]methyl-(4-methylphenyl)sulfonylamino]but-2-ynyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 46867770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).