N-[4-[2-(6-methoxynaphthalen-1-yl)ethynyl]phenyl]imino-4-methylbenzenesulfonamide

C26H20N2O3S — CID 132503072

IUPACN-[4-[2-(6-methoxynaphthalen-1-yl)ethynyl]phenyl]imino-4-methylbenzenesulfonamide
SMILESCOc1ccc2c(C#Cc3ccc(/N=N/S(=O)(=O)c4ccc(C)cc4)cc3)cccc2c1
InChIInChI=1S/C26H20N2O3S/c1-19-6-15-25(16-7-19)32(29,30)28-27-23-12-9-20(10-13-23)8-11-21-4-3-5-22-18-24(31-2)14-17-26(21)22/h3-7,9-10,12-18H,1-2H3/b28-27+
InChIKeyZRLPXSWUORUGGN-BYYHNAKLSA-N
MW440.52 g/mol
LogP6.03
Rot. Bonds4

About N-[4-[2-(6-methoxynaphthalen-1-yl)ethynyl]phenyl]imino-4-methylbenzenesulfonamide

N-[4-[2-(6-methoxynaphthalen-1-yl)ethynyl]phenyl]imino-4-methylbenzenesulfonamide (PubChem CID 132503072) has the molecular formula C26H20N2O3S and a molecular weight of 440.52 g/mol. Its IUPAC name is N-[4-[2-(6-methoxynaphthalen-1-yl)ethynyl]phenyl]imino-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(6-methoxynaphthalen-1-yl)ethynyl]phenyl]imino-4-methylbenzenesulfonamide
PubChem CID132503072
Molecular FormulaC26H20N2O3S
Molecular Weight440.52 g/mol
Exact Mass440.12
IUPAC NameN-[4-[2-(6-methoxynaphthalen-1-yl)ethynyl]phenyl]imino-4-methylbenzenesulfonamide
SMILESCOc1ccc2c(C#Cc3ccc(/N=N/S(=O)(=O)c4ccc(C)cc4)cc3)cccc2c1
InChIInChI=1S/C26H20N2O3S/c1-19-6-15-25(16-7-19)32(29,30)28-27-23-12-9-20(10-13-23)8-11-21-4-3-5-22-18-24(31-2)14-17-26(21)22/h3-7,9-10,12-18H,1-2H3/b28-27+
InChIKeyZRLPXSWUORUGGN-BYYHNAKLSA-N
XLogP6.03
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(6-methoxynaphthalen-1-yl)ethynyl]phenyl]imino-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[2-(6-methoxynaphthalen-1-yl)ethynyl]phenyl]imino-4-methylbenzenesulfonamide (CID 132503072) is N-[4-[2-(6-methoxynaphthalen-1-yl)ethynyl]phenyl]imino-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[2-(6-methoxynaphthalen-1-yl)ethynyl]phenyl]imino-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[2-(6-methoxynaphthalen-1-yl)ethynyl]phenyl]imino-4-methylbenzenesulfonamide is COc1ccc2c(C#Cc3ccc(/N=N/S(=O)(=O)c4ccc(C)cc4)cc3)cccc2c1.
What is the InChIKey of N-[4-[2-(6-methoxynaphthalen-1-yl)ethynyl]phenyl]imino-4-methylbenzenesulfonamide?
The InChIKey is ZRLPXSWUORUGGN-BYYHNAKLSA-N. The full InChI is InChI=1S/C26H20N2O3S/c1-19-6-15-25(16-7-19)32(29,30)28-27-23-12-9-20(10-13-23)8-11-21-4-3-5-22-18-24(31-2)14-17-26(21)22/h3-7,9-10,12-18H,1-2H3/b28-27+.
What are the key properties of N-[4-[2-(6-methoxynaphthalen-1-yl)ethynyl]phenyl]imino-4-methylbenzenesulfonamide?
N-[4-[2-(6-methoxynaphthalen-1-yl)ethynyl]phenyl]imino-4-methylbenzenesulfonamide has a molecular weight of 440.52 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(6-methoxynaphthalen-1-yl)ethynyl]phenyl]imino-4-methylbenzenesulfonamide is sourced from PubChem (CID 132503072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).