N-[5-[6-(6-ethynyl-3-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

C22H18N4O4S — CID 164622772

IUPACN-[5-[6-(6-ethynyl-3-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESC#Cc1ccc(-c2cc3c(c(-c4cnc(OC)c(NS(C)(=O)=O)c4)c2)CNC3=O)cn1
InChIInChI=1S/C22H18N4O4S/c1-4-16-6-5-13(10-23-16)14-7-17(19-12-24-21(27)18(19)8-14)15-9-20(26-31(3,28)29)22(30-2)25-11-15/h1,5-11,26H,12H2,2-3H3,(H,24,27)
InChIKeyNVDUBTDCHDNVCB-UHFFFAOYSA-N
MW434.48 g/mol
LogP2.42
Rot. Bonds5

About N-[5-[6-(6-ethynyl-3-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

N-[5-[6-(6-ethynyl-3-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (PubChem CID 164622772) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is N-[5-[6-(6-ethynyl-3-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[6-(6-ethynyl-3-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
PubChem CID164622772
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC NameN-[5-[6-(6-ethynyl-3-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESC#Cc1ccc(-c2cc3c(c(-c4cnc(OC)c(NS(C)(=O)=O)c4)c2)CNC3=O)cn1
InChIInChI=1S/C22H18N4O4S/c1-4-16-6-5-13(10-23-16)14-7-17(19-12-24-21(27)18(19)8-14)15-9-20(26-31(3,28)29)22(30-2)25-11-15/h1,5-11,26H,12H2,2-3H3,(H,24,27)
InChIKeyNVDUBTDCHDNVCB-UHFFFAOYSA-N
XLogP2.42
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-(6-ethynyl-3-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[6-(6-ethynyl-3-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (CID 164622772) is N-[5-[6-(6-ethynyl-3-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-[6-(6-ethynyl-3-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[6-(6-ethynyl-3-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is C#Cc1ccc(-c2cc3c(c(-c4cnc(OC)c(NS(C)(=O)=O)c4)c2)CNC3=O)cn1.
What is the InChIKey of N-[5-[6-(6-ethynyl-3-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The InChIKey is NVDUBTDCHDNVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/c1-4-16-6-5-13(10-23-16)14-7-17(19-12-24-21(27)18(19)8-14)15-9-20(26-31(3,28)29)22(30-2)25-11-15/h1,5-11,26H,12H2,2-3H3,(H,24,27).
What are the key properties of N-[5-[6-(6-ethynyl-3-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
N-[5-[6-(6-ethynyl-3-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide has a molecular weight of 434.48 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-(6-ethynyl-3-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 164622772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).