4-methyl-N-[4-[(4-methylphenyl)sulfonyl-[2-[[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonylamino]butyl]amino]methyl]-8-phenylmethoxyoctyl]amino]butyl]benzenesulfonamide

C52H70N4O9S4 — CID 89068745

IUPAC4-methyl-N-[4-[(4-methylphenyl)sulfonyl-[2-[[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonylamino]butyl]amino]methyl]-8-phenylmethoxyoctyl]amino]butyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCCN(CC(CCCCCCOCc2ccccc2)CN(CCCCNS(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C52H70N4O9S4/c1-43-19-27-49(28-20-43)66(57,58)53-35-11-13-37-55(68(61,62)51-31-23-45(3)24-32-51)40-48(18-8-5-6-15-39-65-42-47-16-9-7-10-17-47)41-56(69(63,64)52-33-25-46(4)26-34-52)38-14-12-36-54-67(59,60)50-29-21-44(2)22-30-50/h7,9-10,16-17,19-34,48,53-54H,5-6,8,11-15,18,35-42H2,1-4H3
InChIKeyQLPBJQILWCRQEY-UHFFFAOYSA-N
MW1023.42 g/mol
LogP8.90
Rot. Bonds31

About 4-methyl-N-[4-[(4-methylphenyl)sulfonyl-[2-[[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonylamino]butyl]amino]methyl]-8-phenylmethoxyoctyl]amino]butyl]benzenesulfonamide

4-methyl-N-[4-[(4-methylphenyl)sulfonyl-[2-[[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonylamino]butyl]amino]methyl]-8-phenylmethoxyoctyl]amino]butyl]benzenesulfonamide (PubChem CID 89068745) has the molecular formula C52H70N4O9S4 and a molecular weight of 1023.42 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylphenyl)sulfonyl-[2-[[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonylamino]butyl]amino]methyl]-8-phenylmethoxyoctyl]amino]butyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[4-[(4-methylphenyl)sulfonyl-[2-[[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonylamino]butyl]amino]methyl]-8-phenylmethoxyoctyl]amino]butyl]benzenesulfonamide
PubChem CID89068745
Molecular FormulaC52H70N4O9S4
Molecular Weight1023.42 g/mol
Exact Mass1022.40
IUPAC Name4-methyl-N-[4-[(4-methylphenyl)sulfonyl-[2-[[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonylamino]butyl]amino]methyl]-8-phenylmethoxyoctyl]amino]butyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCCN(CC(CCCCCCOCc2ccccc2)CN(CCCCNS(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C52H70N4O9S4/c1-43-19-27-49(28-20-43)66(57,58)53-35-11-13-37-55(68(61,62)51-31-23-45(3)24-32-51)40-48(18-8-5-6-15-39-65-42-47-16-9-7-10-17-47)41-56(69(63,64)52-33-25-46(4)26-34-52)38-14-12-36-54-67(59,60)50-29-21-44(2)22-30-50/h7,9-10,16-17,19-34,48,53-54H,5-6,8,11-15,18,35-42H2,1-4H3
InChIKeyQLPBJQILWCRQEY-UHFFFAOYSA-N
XLogP8.90
TPSA176.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.42
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[4-[(4-methylphenyl)sulfonyl-[2-[[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonylamino]butyl]amino]methyl]-8-phenylmethoxyoctyl]amino]butyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[(4-methylphenyl)sulfonyl-[2-[[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonylamino]butyl]amino]methyl]-8-phenylmethoxyoctyl]amino]butyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[4-[(4-methylphenyl)sulfonyl-[2-[[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonylamino]butyl]amino]methyl]-8-phenylmethoxyoctyl]amino]butyl]benzenesulfonamide (CID 89068745) is 4-methyl-N-[4-[(4-methylphenyl)sulfonyl-[2-[[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonylamino]butyl]amino]methyl]-8-phenylmethoxyoctyl]amino]butyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[4-[(4-methylphenyl)sulfonyl-[2-[[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonylamino]butyl]amino]methyl]-8-phenylmethoxyoctyl]amino]butyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[4-[(4-methylphenyl)sulfonyl-[2-[[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonylamino]butyl]amino]methyl]-8-phenylmethoxyoctyl]amino]butyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCCN(CC(CCCCCCOCc2ccccc2)CN(CCCCNS(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-[(4-methylphenyl)sulfonyl-[2-[[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonylamino]butyl]amino]methyl]-8-phenylmethoxyoctyl]amino]butyl]benzenesulfonamide?
The InChIKey is QLPBJQILWCRQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H70N4O9S4/c1-43-19-27-49(28-20-43)66(57,58)53-35-11-13-37-55(68(61,62)51-31-23-45(3)24-32-51)40-48(18-8-5-6-15-39-65-42-47-16-9-7-10-17-47)41-56(69(63,64)52-33-25-46(4)26-34-52)38-14-12-36-54-67(59,60)50-29-21-44(2)22-30-50/h7,9-10,16-17,19-34,48,53-54H,5-6,8,11-15,18,35-42H2,1-4H3.
What are the key properties of 4-methyl-N-[4-[(4-methylphenyl)sulfonyl-[2-[[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonylamino]butyl]amino]methyl]-8-phenylmethoxyoctyl]amino]butyl]benzenesulfonamide?
4-methyl-N-[4-[(4-methylphenyl)sulfonyl-[2-[[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonylamino]butyl]amino]methyl]-8-phenylmethoxyoctyl]amino]butyl]benzenesulfonamide has a molecular weight of 1023.42 g/mol, XLogP of 8.90, 31 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[(4-methylphenyl)sulfonyl-[2-[[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonylamino]butyl]amino]methyl]-8-phenylmethoxyoctyl]amino]butyl]benzenesulfonamide is sourced from PubChem (CID 89068745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).