N,N-bis(3-amino-2-ethylhexyl)-2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide

C29H45N7O4S — CID 137128380

IUPACN,N-bis(3-amino-2-ethylhexyl)-2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide
SMILESCCCC(N)C(CC)CN(CC(CC)C(N)CCC)S(=O)(=O)c1ccccc1/N=N/c1c(C)c(C#N)c(O)[nH]c1=O
InChIInChI=1S/C29H45N7O4S/c1-6-12-23(31)20(8-3)17-36(18-21(9-4)24(32)13-7-2)41(39,40)26-15-11-10-14-25(26)34-35-27-19(5)22(16-30)28(37)33-29(27)38/h10-11,14-15,20-21,23-24H,6-9,12-13,17-18,31-32H2,1-5H3,(H2,33,37,38)/b35-34+
InChIKeyXYJIAKASZHEVEX-XAHDOWKMSA-N
MW587.79 g/mol
LogP4.97
Rot. Bonds16

About N,N-bis(3-amino-2-ethylhexyl)-2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide

N,N-bis(3-amino-2-ethylhexyl)-2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide (PubChem CID 137128380) has the molecular formula C29H45N7O4S and a molecular weight of 587.79 g/mol. Its IUPAC name is N,N-bis(3-amino-2-ethylhexyl)-2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-bis(3-amino-2-ethylhexyl)-2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide
PubChem CID137128380
Molecular FormulaC29H45N7O4S
Molecular Weight587.79 g/mol
Exact Mass587.33
IUPAC NameN,N-bis(3-amino-2-ethylhexyl)-2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide
SMILESCCCC(N)C(CC)CN(CC(CC)C(N)CCC)S(=O)(=O)c1ccccc1/N=N/c1c(C)c(C#N)c(O)[nH]c1=O
InChIInChI=1S/C29H45N7O4S/c1-6-12-23(31)20(8-3)17-36(18-21(9-4)24(32)13-7-2)41(39,40)26-15-11-10-14-25(26)34-35-27-19(5)22(16-30)28(37)33-29(27)38/h10-11,14-15,20-21,23-24H,6-9,12-13,17-18,31-32H2,1-5H3,(H2,33,37,38)/b35-34+
InChIKeyXYJIAKASZHEVEX-XAHDOWKMSA-N
XLogP4.97
TPSA191.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.79
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Benzenesulfonamide, 4-(2-(1-butyl-5-cyano-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl)-N-(2-ethylhexyl)-
CID 108330
Benzenesulfonamide, 4-(2-(5-cyano-1,6-dihydro-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)diazenyl)-N-hexyl-
CID 105466
4-[2-(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)hydrazinyl]-N-(2-ethylhexyl)benzenesulfonamide
CID 123731908
4-[(1-butyl-6-hydroxy-5-isocyano-4-methyl-2-oxo-3-pyridinyl)diazenyl]-N-(2-ethylhexyl)benzenesulfonamide
CID 135997603
2-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 136028605
4-[[5-cyano-1-[3-(dimethylamino)propyl]-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide
CID 136028611
2-[[5-cyano-6-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-4-methyl-2-oxo-3-pyridinyl]diazenyl]-N-(2-ethylhexyl)benzenesulfonamide
CID 136028612
4-[[5-cyano-1-[3-(dimethylamino)propyl]-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-N-[3-(dimethylamino)propyl]benzenesulfonamide
CID 136028622
2-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-N-[2-(2-hydroxyethoxy)ethyl]benzenesulfonamide
CID 136028629
4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]-N-[2-(2-hydroxyethoxy)ethyl]benzenesulfonamide
CID 136028633
2-[[5-cyano-6-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-4-methyl-2-oxo-3-pyridinyl]diazenyl]-N-(6-methylheptan-2-yl)benzenesulfonamide
CID 136028664
2-[[1-(2-Aminoethyl)-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzenesulfonic acid
CID 136084078

Frequently Asked Questions

What is the IUPAC name of N,N-bis(3-amino-2-ethylhexyl)-2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide?
The IUPAC name of N,N-bis(3-amino-2-ethylhexyl)-2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide (CID 137128380) is N,N-bis(3-amino-2-ethylhexyl)-2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide.
What is the SMILES notation for N,N-bis(3-amino-2-ethylhexyl)-2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide?
The canonical SMILES for N,N-bis(3-amino-2-ethylhexyl)-2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide is CCCC(N)C(CC)CN(CC(CC)C(N)CCC)S(=O)(=O)c1ccccc1/N=N/c1c(C)c(C#N)c(O)[nH]c1=O.
What is the InChIKey of N,N-bis(3-amino-2-ethylhexyl)-2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide?
The InChIKey is XYJIAKASZHEVEX-XAHDOWKMSA-N. The full InChI is InChI=1S/C29H45N7O4S/c1-6-12-23(31)20(8-3)17-36(18-21(9-4)24(32)13-7-2)41(39,40)26-15-11-10-14-25(26)34-35-27-19(5)22(16-30)28(37)33-29(27)38/h10-11,14-15,20-21,23-24H,6-9,12-13,17-18,31-32H2,1-5H3,(H2,33,37,38)/b35-34+.
What are the key properties of N,N-bis(3-amino-2-ethylhexyl)-2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide?
N,N-bis(3-amino-2-ethylhexyl)-2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide has a molecular weight of 587.79 g/mol, XLogP of 4.97, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(3-amino-2-ethylhexyl)-2-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonamide is sourced from PubChem (CID 137128380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).