4-chloro-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-oxopyrrolidin-1-yl)benzamide

C22H23ClN4O4S — CID 55880742

IUPAC4-chloro-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-oxopyrrolidin-1-yl)benzamide
SMILESCN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)c2ccc(Cl)cc2N2CCCC2=O)c1
InChIInChI=1S/C22H23ClN4O4S/c1-26-11-3-7-20(26)25-32(30,31)17-6-2-5-16(14-17)24-22(29)18-10-9-15(23)13-19(18)27-12-4-8-21(27)28/h2,5-6,9-10,13-14H,3-4,7-8,11-12H2,1H3,(H,24,29)/b25-20+
InChIKeyXHEZSGVHXCJCQT-LKUDQCMESA-N
MW474.97 g/mol
LogP3.53
Rot. Bonds5

About 4-chloro-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-oxopyrrolidin-1-yl)benzamide

4-chloro-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 55880742) has the molecular formula C22H23ClN4O4S and a molecular weight of 474.97 g/mol. Its IUPAC name is 4-chloro-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-oxopyrrolidin-1-yl)benzamide
PubChem CID55880742
Molecular FormulaC22H23ClN4O4S
Molecular Weight474.97 g/mol
Exact Mass474.11
IUPAC Name4-chloro-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-oxopyrrolidin-1-yl)benzamide
SMILESCN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)c2ccc(Cl)cc2N2CCCC2=O)c1
InChIInChI=1S/C22H23ClN4O4S/c1-26-11-3-7-20(26)25-32(30,31)17-6-2-5-16(14-17)24-22(29)18-10-9-15(23)13-19(18)27-12-4-8-21(27)28/h2,5-6,9-10,13-14H,3-4,7-8,11-12H2,1H3,(H,24,29)/b25-20+
InChIKeyXHEZSGVHXCJCQT-LKUDQCMESA-N
XLogP3.53
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-2-carboxamide
CID 55810712
2-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide
CID 60549421
2-fluoro-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-(propan-2-ylsulfamoyl)benzamide
CID 55880493
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide
CID 55881637
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide
CID 51957722
2-(N-methylanilino)-N-[3-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 60530575
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]acetamide
CID 166180766
2-methyl-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]quinoline-4-carboxamide
CID 55882150
2-chloro-4,5-difluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956833
3-[[4-chloro-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-N,2-dimethylbenzamide
CID 55677245
4-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1,3-thiazole-5-carboxamide
CID 60530494
2-chloro-4-fluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956837

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-oxopyrrolidin-1-yl)benzamide?
The IUPAC name of 4-chloro-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-oxopyrrolidin-1-yl)benzamide (CID 55880742) is 4-chloro-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-oxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for 4-chloro-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-oxopyrrolidin-1-yl)benzamide?
The canonical SMILES for 4-chloro-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-oxopyrrolidin-1-yl)benzamide is CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)c2ccc(Cl)cc2N2CCCC2=O)c1.
What is the InChIKey of 4-chloro-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-oxopyrrolidin-1-yl)benzamide?
The InChIKey is XHEZSGVHXCJCQT-LKUDQCMESA-N. The full InChI is InChI=1S/C22H23ClN4O4S/c1-26-11-3-7-20(26)25-32(30,31)17-6-2-5-16(14-17)24-22(29)18-10-9-15(23)13-19(18)27-12-4-8-21(27)28/h2,5-6,9-10,13-14H,3-4,7-8,11-12H2,1H3,(H,24,29)/b25-20+.
What are the key properties of 4-chloro-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-oxopyrrolidin-1-yl)benzamide?
4-chloro-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 474.97 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 55880742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).