N-[3-[(4-isocyanophenyl)methyl-[[4-[3-[(E)-2-pyridin-3-ylethenyl]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide

C36H32N4O3S — CID 88869312

IUPACN-[3-[(4-isocyanophenyl)methyl-[[4-[3-[(E)-2-pyridin-3-ylethenyl]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
SMILES[C-]#[N+]c1ccc(CN(Cc2ccc(Oc3cccc(/C=C/c4cccnc4)c3)cc2)c2cccc(NS(C)(=O)=O)c2C)cc1
InChIInChI=1S/C36H32N4O3S/c1-27-35(39-44(3,41)42)10-5-11-36(27)40(25-30-14-18-32(37-2)19-15-30)26-31-16-20-33(21-17-31)43-34-9-4-7-28(23-34)12-13-29-8-6-22-38-24-29/h4-24,39H,25-26H2,1,3H3/b13-12+
InChIKeyNZYUNBAFGBLZTH-OUKQBFOZSA-N
MW600.74 g/mol
LogP8.48
Rot. Bonds11

About N-[3-[(4-isocyanophenyl)methyl-[[4-[3-[(E)-2-pyridin-3-ylethenyl]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide

N-[3-[(4-isocyanophenyl)methyl-[[4-[3-[(E)-2-pyridin-3-ylethenyl]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide (PubChem CID 88869312) has the molecular formula C36H32N4O3S and a molecular weight of 600.74 g/mol. Its IUPAC name is N-[3-[(4-isocyanophenyl)methyl-[[4-[3-[(E)-2-pyridin-3-ylethenyl]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(4-isocyanophenyl)methyl-[[4-[3-[(E)-2-pyridin-3-ylethenyl]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
PubChem CID88869312
Molecular FormulaC36H32N4O3S
Molecular Weight600.74 g/mol
Exact Mass600.22
IUPAC NameN-[3-[(4-isocyanophenyl)methyl-[[4-[3-[(E)-2-pyridin-3-ylethenyl]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
SMILES[C-]#[N+]c1ccc(CN(Cc2ccc(Oc3cccc(/C=C/c4cccnc4)c3)cc2)c2cccc(NS(C)(=O)=O)c2C)cc1
InChIInChI=1S/C36H32N4O3S/c1-27-35(39-44(3,41)42)10-5-11-36(27)40(25-30-14-18-32(37-2)19-15-30)26-31-16-20-33(21-17-31)43-34-9-4-7-28(23-34)12-13-29-8-6-22-38-24-29/h4-24,39H,25-26H2,1,3H3/b13-12+
InChIKeyNZYUNBAFGBLZTH-OUKQBFOZSA-N
XLogP8.48
TPSA75.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.74
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-isocyanophenyl)methyl-[[4-[3-[(E)-2-pyridin-3-ylethenyl]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[3-[(4-isocyanophenyl)methyl-[[4-[3-[(E)-2-pyridin-3-ylethenyl]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide (CID 88869312) is N-[3-[(4-isocyanophenyl)methyl-[[4-[3-[(E)-2-pyridin-3-ylethenyl]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(4-isocyanophenyl)methyl-[[4-[3-[(E)-2-pyridin-3-ylethenyl]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(4-isocyanophenyl)methyl-[[4-[3-[(E)-2-pyridin-3-ylethenyl]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide is [C-]#[N+]c1ccc(CN(Cc2ccc(Oc3cccc(/C=C/c4cccnc4)c3)cc2)c2cccc(NS(C)(=O)=O)c2C)cc1.
What is the InChIKey of N-[3-[(4-isocyanophenyl)methyl-[[4-[3-[(E)-2-pyridin-3-ylethenyl]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The InChIKey is NZYUNBAFGBLZTH-OUKQBFOZSA-N. The full InChI is InChI=1S/C36H32N4O3S/c1-27-35(39-44(3,41)42)10-5-11-36(27)40(25-30-14-18-32(37-2)19-15-30)26-31-16-20-33(21-17-31)43-34-9-4-7-28(23-34)12-13-29-8-6-22-38-24-29/h4-24,39H,25-26H2,1,3H3/b13-12+.
What are the key properties of N-[3-[(4-isocyanophenyl)methyl-[[4-[3-[(E)-2-pyridin-3-ylethenyl]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
N-[3-[(4-isocyanophenyl)methyl-[[4-[3-[(E)-2-pyridin-3-ylethenyl]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide has a molecular weight of 600.74 g/mol, XLogP of 8.48, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-isocyanophenyl)methyl-[[4-[3-[(E)-2-pyridin-3-ylethenyl]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 88869312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).