N-ethyl-N-[(3R)-4-[4-[[(2R)-4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-phenylmethoxybutyl]-(2,4,6-trimethylphenyl)sulfonylamino]butyl-(2,4,6-trimethylphenyl)sulfonylamino]-3-phenylmethoxybutyl]-2,4,6-trimethylbenzenesulfonamide

C66H90N4O10S4 — CID 10772687

IUPACN-ethyl-N-[(3R)-4-[4-[[(2R)-4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-phenylmethoxybutyl]-(2,4,6-trimethylphenyl)sulfonylamino]butyl-(2,4,6-trimethylphenyl)sulfonylamino]-3-phenylmethoxybutyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCCN(CC[C@H](CN(CCCCN(C[C@@H](CCN(CC)S(=O)(=O)c1c(C)cc(C)cc1C)OCc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C)S(=O)(=O)c1c(C)cc(C)cc1C)OCc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C66H90N4O10S4/c1-15-67(81(71,72)63-51(7)35-47(3)36-52(63)8)33-29-61(79-45-59-25-19-17-20-26-59)43-69(83(75,76)65-55(11)39-49(5)40-56(65)12)31-23-24-32-70(84(77,78)66-57(13)41-50(6)42-58(66)14)44-62(80-46-60-27-21-18-22-28-60)30-34-68(16-2)82(73,74)64-53(9)37-48(4)38-54(64)10/h17-22,25-28,35-42,61-62H,15-16,23-24,29-34,43-46H2,1-14H3/t61-,62-/m1/s1
InChIKeyUWQVZQAXYVMKFV-VOVXCRLKSA-N
MW1227.73 g/mol
LogP12.22
Rot. Bonds31

About N-ethyl-N-[(3R)-4-[4-[[(2R)-4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-phenylmethoxybutyl]-(2,4,6-trimethylphenyl)sulfonylamino]butyl-(2,4,6-trimethylphenyl)sulfonylamino]-3-phenylmethoxybutyl]-2,4,6-trimethylbenzenesulfonamide

N-ethyl-N-[(3R)-4-[4-[[(2R)-4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-phenylmethoxybutyl]-(2,4,6-trimethylphenyl)sulfonylamino]butyl-(2,4,6-trimethylphenyl)sulfonylamino]-3-phenylmethoxybutyl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 10772687) has the molecular formula C66H90N4O10S4 and a molecular weight of 1227.73 g/mol. Its IUPAC name is N-ethyl-N-[(3R)-4-[4-[[(2R)-4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-phenylmethoxybutyl]-(2,4,6-trimethylphenyl)sulfonylamino]butyl-(2,4,6-trimethylphenyl)sulfonylamino]-3-phenylmethoxybutyl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[(3R)-4-[4-[[(2R)-4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-phenylmethoxybutyl]-(2,4,6-trimethylphenyl)sulfonylamino]butyl-(2,4,6-trimethylphenyl)sulfonylamino]-3-phenylmethoxybutyl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID10772687
Molecular FormulaC66H90N4O10S4
Molecular Weight1227.73 g/mol
Exact Mass1226.55
IUPAC NameN-ethyl-N-[(3R)-4-[4-[[(2R)-4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-phenylmethoxybutyl]-(2,4,6-trimethylphenyl)sulfonylamino]butyl-(2,4,6-trimethylphenyl)sulfonylamino]-3-phenylmethoxybutyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCCN(CC[C@H](CN(CCCCN(C[C@@H](CCN(CC)S(=O)(=O)c1c(C)cc(C)cc1C)OCc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C)S(=O)(=O)c1c(C)cc(C)cc1C)OCc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C66H90N4O10S4/c1-15-67(81(71,72)63-51(7)35-47(3)36-52(63)8)33-29-61(79-45-59-25-19-17-20-26-59)43-69(83(75,76)65-55(11)39-49(5)40-56(65)12)31-23-24-32-70(84(77,78)66-57(13)41-50(6)42-58(66)14)44-62(80-46-60-27-21-18-22-28-60)30-34-68(16-2)82(73,74)64-53(9)37-48(4)38-54(64)10/h17-22,25-28,35-42,61-62H,15-16,23-24,29-34,43-46H2,1-14H3/t61-,62-/m1/s1
InChIKeyUWQVZQAXYVMKFV-VOVXCRLKSA-N
XLogP12.22
TPSA167.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001227.73
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-ethyl-N-[(3R)-4-[4-[[(2R)-4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-phenylmethoxybutyl]-(2,4,6-trimethylphenyl)sulfonylamino]butyl-(2,4,6-trimethylphenyl)sulfonylamino]-3-phenylmethoxybutyl]-2,4,6-trimethylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(3R)-4-[4-[[(2R)-4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-phenylmethoxybutyl]-(2,4,6-trimethylphenyl)sulfonylamino]butyl-(2,4,6-trimethylphenyl)sulfonylamino]-3-phenylmethoxybutyl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-ethyl-N-[(3R)-4-[4-[[(2R)-4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-phenylmethoxybutyl]-(2,4,6-trimethylphenyl)sulfonylamino]butyl-(2,4,6-trimethylphenyl)sulfonylamino]-3-phenylmethoxybutyl]-2,4,6-trimethylbenzenesulfonamide (CID 10772687) is N-ethyl-N-[(3R)-4-[4-[[(2R)-4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-phenylmethoxybutyl]-(2,4,6-trimethylphenyl)sulfonylamino]butyl-(2,4,6-trimethylphenyl)sulfonylamino]-3-phenylmethoxybutyl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-ethyl-N-[(3R)-4-[4-[[(2R)-4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-phenylmethoxybutyl]-(2,4,6-trimethylphenyl)sulfonylamino]butyl-(2,4,6-trimethylphenyl)sulfonylamino]-3-phenylmethoxybutyl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-ethyl-N-[(3R)-4-[4-[[(2R)-4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-phenylmethoxybutyl]-(2,4,6-trimethylphenyl)sulfonylamino]butyl-(2,4,6-trimethylphenyl)sulfonylamino]-3-phenylmethoxybutyl]-2,4,6-trimethylbenzenesulfonamide is CCN(CC[C@H](CN(CCCCN(C[C@@H](CCN(CC)S(=O)(=O)c1c(C)cc(C)cc1C)OCc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C)S(=O)(=O)c1c(C)cc(C)cc1C)OCc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of N-ethyl-N-[(3R)-4-[4-[[(2R)-4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-phenylmethoxybutyl]-(2,4,6-trimethylphenyl)sulfonylamino]butyl-(2,4,6-trimethylphenyl)sulfonylamino]-3-phenylmethoxybutyl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is UWQVZQAXYVMKFV-VOVXCRLKSA-N. The full InChI is InChI=1S/C66H90N4O10S4/c1-15-67(81(71,72)63-51(7)35-47(3)36-52(63)8)33-29-61(79-45-59-25-19-17-20-26-59)43-69(83(75,76)65-55(11)39-49(5)40-56(65)12)31-23-24-32-70(84(77,78)66-57(13)41-50(6)42-58(66)14)44-62(80-46-60-27-21-18-22-28-60)30-34-68(16-2)82(73,74)64-53(9)37-48(4)38-54(64)10/h17-22,25-28,35-42,61-62H,15-16,23-24,29-34,43-46H2,1-14H3/t61-,62-/m1/s1.
What are the key properties of N-ethyl-N-[(3R)-4-[4-[[(2R)-4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-phenylmethoxybutyl]-(2,4,6-trimethylphenyl)sulfonylamino]butyl-(2,4,6-trimethylphenyl)sulfonylamino]-3-phenylmethoxybutyl]-2,4,6-trimethylbenzenesulfonamide?
N-ethyl-N-[(3R)-4-[4-[[(2R)-4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-phenylmethoxybutyl]-(2,4,6-trimethylphenyl)sulfonylamino]butyl-(2,4,6-trimethylphenyl)sulfonylamino]-3-phenylmethoxybutyl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 1227.73 g/mol, XLogP of 12.22, 31 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(3R)-4-[4-[[(2R)-4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-phenylmethoxybutyl]-(2,4,6-trimethylphenyl)sulfonylamino]butyl-(2,4,6-trimethylphenyl)sulfonylamino]-3-phenylmethoxybutyl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 10772687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).