3-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1-oxo-4H-isochromene-3-carboxamide

C22H23N3O5S — CID 55881893

IUPAC3-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1-oxo-4H-isochromene-3-carboxamide
SMILESCN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)c1
InChIInChI=1S/C22H23N3O5S/c1-22(14-15-7-3-4-10-18(15)20(26)30-22)21(27)23-16-8-5-9-17(13-16)31(28,29)24-19-11-6-12-25(19)2/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,23,27)/b24-19+
InChIKeyZUXHBBNMVXXKMR-LYBHJNIJSA-N
MW441.51 g/mol
LogP2.61
Rot. Bonds4

About 3-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1-oxo-4H-isochromene-3-carboxamide

3-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 55881893) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is 3-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1-oxo-4H-isochromene-3-carboxamide
PubChem CID55881893
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name3-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1-oxo-4H-isochromene-3-carboxamide
SMILESCN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)c1
InChIInChI=1S/C22H23N3O5S/c1-22(14-15-7-3-4-10-18(15)20(26)30-22)21(27)23-16-8-5-9-17(13-16)31(28,29)24-19-11-6-12-25(19)2/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,23,27)/b24-19+
InChIKeyZUXHBBNMVXXKMR-LYBHJNIJSA-N
XLogP2.61
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[3-(dimethylsulfamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 8572196
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]acetamide
CID 166180766
(3R)-3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide
CID 829963
1-(3-fluorophenyl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]cyclopentane-1-carboxamide
CID 55882020
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide
CID 51957722
methyl 3-[[(3R)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate
CID 41048388
N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(2-phenylphenoxy)propanamide
CID 55880873
N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 55919935
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide
CID 55881637
3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide
CID 3922014
3-(3-fluorophenyl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide
CID 78888521
2-(N-methylanilino)-N-[3-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 60530575

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of 3-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1-oxo-4H-isochromene-3-carboxamide (CID 55881893) is 3-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for 3-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for 3-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1-oxo-4H-isochromene-3-carboxamide is CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)c1.
What is the InChIKey of 3-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is ZUXHBBNMVXXKMR-LYBHJNIJSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-22(14-15-7-3-4-10-18(15)20(26)30-22)21(27)23-16-8-5-9-17(13-16)31(28,29)24-19-11-6-12-25(19)2/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,23,27)/b24-19+.
What are the key properties of 3-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1-oxo-4H-isochromene-3-carboxamide?
3-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 55881893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).