3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(2-methoxyethoxy)benzenesulfonamide

C49H70N6O7S — CID 136825121

IUPAC3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(2-methoxyethoxy)benzenesulfonamide
SMILESCCCCCCCCCCCCCCCCOc1cc(NS(=O)(=O)c2ccc(OCCOC)c(/N=N/c3c(C#N)[nH]n(-c4ccccc4)c3=O)c2)c(O)cc1C(C)(C)CC(C)(C)C
InChIInChI=1S/C49H70N6O7S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29-61-45-34-40(43(56)33-39(45)49(5,6)36-48(2,3)4)54-63(58,59)38-27-28-44(62-31-30-60-7)41(32-38)51-52-46-42(35-50)53-55(47(46)57)37-25-22-21-23-26-37/h21-23,25-28,32-34,53-54,56H,8-20,24,29-31,36H2,1-7H3/b52-51+
InChIKeyAVPXQVFBVJFRNQ-WYYOLBRMSA-N
MW887.20 g/mol
LogP12.56
Rot. Bonds28

About 3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(2-methoxyethoxy)benzenesulfonamide

3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(2-methoxyethoxy)benzenesulfonamide (PubChem CID 136825121) has the molecular formula C49H70N6O7S and a molecular weight of 887.20 g/mol. Its IUPAC name is 3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(2-methoxyethoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(2-methoxyethoxy)benzenesulfonamide
PubChem CID136825121
Molecular FormulaC49H70N6O7S
Molecular Weight887.20 g/mol
Exact Mass886.50
IUPAC Name3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(2-methoxyethoxy)benzenesulfonamide
SMILESCCCCCCCCCCCCCCCCOc1cc(NS(=O)(=O)c2ccc(OCCOC)c(/N=N/c3c(C#N)[nH]n(-c4ccccc4)c3=O)c2)c(O)cc1C(C)(C)CC(C)(C)C
InChIInChI=1S/C49H70N6O7S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29-61-45-34-40(43(56)33-39(45)49(5,6)36-48(2,3)4)54-63(58,59)38-27-28-44(62-31-30-60-7)41(32-38)51-52-46-42(35-50)53-55(47(46)57)37-25-22-21-23-26-37/h21-23,25-28,32-34,53-54,56H,8-20,24,29-31,36H2,1-7H3/b52-51+
InChIKeyAVPXQVFBVJFRNQ-WYYOLBRMSA-N
XLogP12.56
TPSA180.39 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.20
LogP ≤ 512.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(2-methoxyethoxy)benzenesulfonamide?
The IUPAC name of 3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(2-methoxyethoxy)benzenesulfonamide (CID 136825121) is 3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(2-methoxyethoxy)benzenesulfonamide.
What is the SMILES notation for 3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(2-methoxyethoxy)benzenesulfonamide?
The canonical SMILES for 3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(2-methoxyethoxy)benzenesulfonamide is CCCCCCCCCCCCCCCCOc1cc(NS(=O)(=O)c2ccc(OCCOC)c(/N=N/c3c(C#N)[nH]n(-c4ccccc4)c3=O)c2)c(O)cc1C(C)(C)CC(C)(C)C.
What is the InChIKey of 3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(2-methoxyethoxy)benzenesulfonamide?
The InChIKey is AVPXQVFBVJFRNQ-WYYOLBRMSA-N. The full InChI is InChI=1S/C49H70N6O7S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29-61-45-34-40(43(56)33-39(45)49(5,6)36-48(2,3)4)54-63(58,59)38-27-28-44(62-31-30-60-7)41(32-38)51-52-46-42(35-50)53-55(47(46)57)37-25-22-21-23-26-37/h21-23,25-28,32-34,53-54,56H,8-20,24,29-31,36H2,1-7H3/b52-51+.
What are the key properties of 3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(2-methoxyethoxy)benzenesulfonamide?
3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(2-methoxyethoxy)benzenesulfonamide has a molecular weight of 887.20 g/mol, XLogP of 12.56, 28 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(2-methoxyethoxy)benzenesulfonamide is sourced from PubChem (CID 136825121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).