N-(2-cyanoethyl)-N-[4-[[2-[[4-[2-cyanoethyl-(4-methylphenyl)sulfonylamino]butyl-(4-methylphenyl)sulfonylamino]methyl]-8-phenylmethoxyoctyl]-(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide

C58H76N6O9S4 — CID 89068704

IUPACN-(2-cyanoethyl)-N-[4-[[2-[[4-[2-cyanoethyl-(4-methylphenyl)sulfonylamino]butyl-(4-methylphenyl)sulfonylamino]methyl]-8-phenylmethoxyoctyl]-(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCC#N)CCCCN(CC(CCCCCCOCc2ccccc2)CN(CCCCN(CCC#N)S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C58H76N6O9S4/c1-49-21-29-55(30-22-49)74(65,66)61(43-16-37-59)39-11-13-41-63(76(69,70)57-33-25-51(3)26-34-57)46-54(20-8-5-6-15-45-73-48-53-18-9-7-10-19-53)47-64(77(71,72)58-35-27-52(4)28-36-58)42-14-12-40-62(44-17-38-60)75(67,68)56-31-23-50(2)24-32-56/h7,9-10,18-19,21-36,54H,5-6,8,11-17,20,39-48H2,1-4H3
InChIKeyRKRGIKCIKQBYHM-UHFFFAOYSA-N
MW1129.55 g/mol
LogP10.15
Rot. Bonds35

About N-(2-cyanoethyl)-N-[4-[[2-[[4-[2-cyanoethyl-(4-methylphenyl)sulfonylamino]butyl-(4-methylphenyl)sulfonylamino]methyl]-8-phenylmethoxyoctyl]-(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide

N-(2-cyanoethyl)-N-[4-[[2-[[4-[2-cyanoethyl-(4-methylphenyl)sulfonylamino]butyl-(4-methylphenyl)sulfonylamino]methyl]-8-phenylmethoxyoctyl]-(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide (PubChem CID 89068704) has the molecular formula C58H76N6O9S4 and a molecular weight of 1129.55 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-[4-[[2-[[4-[2-cyanoethyl-(4-methylphenyl)sulfonylamino]butyl-(4-methylphenyl)sulfonylamino]methyl]-8-phenylmethoxyoctyl]-(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-[4-[[2-[[4-[2-cyanoethyl-(4-methylphenyl)sulfonylamino]butyl-(4-methylphenyl)sulfonylamino]methyl]-8-phenylmethoxyoctyl]-(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide
PubChem CID89068704
Molecular FormulaC58H76N6O9S4
Molecular Weight1129.55 g/mol
Exact Mass1128.46
IUPAC NameN-(2-cyanoethyl)-N-[4-[[2-[[4-[2-cyanoethyl-(4-methylphenyl)sulfonylamino]butyl-(4-methylphenyl)sulfonylamino]methyl]-8-phenylmethoxyoctyl]-(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCC#N)CCCCN(CC(CCCCCCOCc2ccccc2)CN(CCCCN(CCC#N)S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C58H76N6O9S4/c1-49-21-29-55(30-22-49)74(65,66)61(43-16-37-59)39-11-13-41-63(76(69,70)57-33-25-51(3)26-34-57)46-54(20-8-5-6-15-45-73-48-53-18-9-7-10-19-53)47-64(77(71,72)58-35-27-52(4)28-36-58)42-14-12-40-62(44-17-38-60)75(67,68)56-31-23-50(2)24-32-56/h7,9-10,18-19,21-36,54H,5-6,8,11-17,20,39-48H2,1-4H3
InChIKeyRKRGIKCIKQBYHM-UHFFFAOYSA-N
XLogP10.15
TPSA206.33 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds35
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.55
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-[4-[[2-[[4-[2-cyanoethyl-(4-methylphenyl)sulfonylamino]butyl-(4-methylphenyl)sulfonylamino]methyl]-8-phenylmethoxyoctyl]-(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-N-[4-[[2-[[4-[2-cyanoethyl-(4-methylphenyl)sulfonylamino]butyl-(4-methylphenyl)sulfonylamino]methyl]-8-phenylmethoxyoctyl]-(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide (CID 89068704) is N-(2-cyanoethyl)-N-[4-[[2-[[4-[2-cyanoethyl-(4-methylphenyl)sulfonylamino]butyl-(4-methylphenyl)sulfonylamino]methyl]-8-phenylmethoxyoctyl]-(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-[4-[[2-[[4-[2-cyanoethyl-(4-methylphenyl)sulfonylamino]butyl-(4-methylphenyl)sulfonylamino]methyl]-8-phenylmethoxyoctyl]-(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-N-[4-[[2-[[4-[2-cyanoethyl-(4-methylphenyl)sulfonylamino]butyl-(4-methylphenyl)sulfonylamino]methyl]-8-phenylmethoxyoctyl]-(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCC#N)CCCCN(CC(CCCCCCOCc2ccccc2)CN(CCCCN(CCC#N)S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-[4-[[2-[[4-[2-cyanoethyl-(4-methylphenyl)sulfonylamino]butyl-(4-methylphenyl)sulfonylamino]methyl]-8-phenylmethoxyoctyl]-(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide?
The InChIKey is RKRGIKCIKQBYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H76N6O9S4/c1-49-21-29-55(30-22-49)74(65,66)61(43-16-37-59)39-11-13-41-63(76(69,70)57-33-25-51(3)26-34-57)46-54(20-8-5-6-15-45-73-48-53-18-9-7-10-19-53)47-64(77(71,72)58-35-27-52(4)28-36-58)42-14-12-40-62(44-17-38-60)75(67,68)56-31-23-50(2)24-32-56/h7,9-10,18-19,21-36,54H,5-6,8,11-17,20,39-48H2,1-4H3.
What are the key properties of N-(2-cyanoethyl)-N-[4-[[2-[[4-[2-cyanoethyl-(4-methylphenyl)sulfonylamino]butyl-(4-methylphenyl)sulfonylamino]methyl]-8-phenylmethoxyoctyl]-(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide?
N-(2-cyanoethyl)-N-[4-[[2-[[4-[2-cyanoethyl-(4-methylphenyl)sulfonylamino]butyl-(4-methylphenyl)sulfonylamino]methyl]-8-phenylmethoxyoctyl]-(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide has a molecular weight of 1129.55 g/mol, XLogP of 10.15, 35 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-[4-[[2-[[4-[2-cyanoethyl-(4-methylphenyl)sulfonylamino]butyl-(4-methylphenyl)sulfonylamino]methyl]-8-phenylmethoxyoctyl]-(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 89068704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).