4-[(1-butyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)diazenyl]-N-(2-ethylhexyl)benzenesulfonamide

C25H35N5O4S — CID 135997603

IUPAC4-[(1-butyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)diazenyl]-N-(2-ethylhexyl)benzenesulfonamide
SMILES[C-]#[N+]c1c(C)c(/N=N/c2ccc(S(=O)(=O)NCC(CC)CCCC)cc2)c(=O)n(CCCC)c1O
InChIInChI=1S/C25H35N5O4S/c1-6-9-11-19(8-3)17-27-35(33,34)21-14-12-20(13-15-21)28-29-23-18(4)22(26-5)24(31)30(25(23)32)16-10-7-2/h12-15,19,27,31H,6-11,16-17H2,1-4H3/b29-28+
InChIKeyHCCKVNIDUDULNF-ZQHSETAFSA-N
MW501.65 g/mol
LogP6.12
Rot. Bonds13

About 4-[(1-butyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)diazenyl]-N-(2-ethylhexyl)benzenesulfonamide

4-[(1-butyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)diazenyl]-N-(2-ethylhexyl)benzenesulfonamide (PubChem CID 135997603) has the molecular formula C25H35N5O4S and a molecular weight of 501.65 g/mol. Its IUPAC name is 4-[(1-butyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)diazenyl]-N-(2-ethylhexyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(1-butyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)diazenyl]-N-(2-ethylhexyl)benzenesulfonamide
PubChem CID135997603
Molecular FormulaC25H35N5O4S
Molecular Weight501.65 g/mol
Exact Mass501.24
IUPAC Name4-[(1-butyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)diazenyl]-N-(2-ethylhexyl)benzenesulfonamide
SMILES[C-]#[N+]c1c(C)c(/N=N/c2ccc(S(=O)(=O)NCC(CC)CCCC)cc2)c(=O)n(CCCC)c1O
InChIInChI=1S/C25H35N5O4S/c1-6-9-11-19(8-3)17-27-35(33,34)21-14-12-20(13-15-21)28-29-23-18(4)22(26-5)24(31)30(25(23)32)16-10-7-2/h12-15,19,27,31H,6-11,16-17H2,1-4H3/b29-28+
InChIKeyHCCKVNIDUDULNF-ZQHSETAFSA-N
XLogP6.12
TPSA117.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-butyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)diazenyl]-N-(2-ethylhexyl)benzenesulfonamide?
The IUPAC name of 4-[(1-butyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)diazenyl]-N-(2-ethylhexyl)benzenesulfonamide (CID 135997603) is 4-[(1-butyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)diazenyl]-N-(2-ethylhexyl)benzenesulfonamide.
What is the SMILES notation for 4-[(1-butyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)diazenyl]-N-(2-ethylhexyl)benzenesulfonamide?
The canonical SMILES for 4-[(1-butyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)diazenyl]-N-(2-ethylhexyl)benzenesulfonamide is [C-]#[N+]c1c(C)c(/N=N/c2ccc(S(=O)(=O)NCC(CC)CCCC)cc2)c(=O)n(CCCC)c1O.
What is the InChIKey of 4-[(1-butyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)diazenyl]-N-(2-ethylhexyl)benzenesulfonamide?
The InChIKey is HCCKVNIDUDULNF-ZQHSETAFSA-N. The full InChI is InChI=1S/C25H35N5O4S/c1-6-9-11-19(8-3)17-27-35(33,34)21-14-12-20(13-15-21)28-29-23-18(4)22(26-5)24(31)30(25(23)32)16-10-7-2/h12-15,19,27,31H,6-11,16-17H2,1-4H3/b29-28+.
What are the key properties of 4-[(1-butyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)diazenyl]-N-(2-ethylhexyl)benzenesulfonamide?
4-[(1-butyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)diazenyl]-N-(2-ethylhexyl)benzenesulfonamide has a molecular weight of 501.65 g/mol, XLogP of 6.12, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-butyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)diazenyl]-N-(2-ethylhexyl)benzenesulfonamide is sourced from PubChem (CID 135997603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).