4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide

C20H22N4O4S — CID 51956793

IUPAC4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N=C3CCCN3C)cc2)cc1
InChIInChI=1S/C20H22N4O4S/c1-14(25)21-16-7-5-15(6-8-16)20(26)22-17-9-11-18(12-10-17)29(27,28)23-19-4-3-13-24(19)2/h5-12H,3-4,13H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyJRBQSJRLJATBHE-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.71
Rot. Bonds5

About 4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide

4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide (PubChem CID 51956793) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
PubChem CID51956793
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N=C3CCCN3C)cc2)cc1
InChIInChI=1S/C20H22N4O4S/c1-14(25)21-16-7-5-15(6-8-16)20(26)22-17-9-11-18(12-10-17)29(27,28)23-19-4-3-13-24(19)2/h5-12H,3-4,13H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyJRBQSJRLJATBHE-UHFFFAOYSA-N
XLogP2.71
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(methoxymethyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956848
N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 60558045
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide
CID 51957722
methyl 5-[[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]carbamoyl]thiophene-2-carboxylate
CID 55968077
cis-(1S,2R)-2-methyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]cyclopropane-1-carboxamide
CID 52531851
4-(cyclopropylcarbamoylamino)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 55880367
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide
CID 55881637
2-chloro-4,5-difluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956833
4-methoxy-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]butanamide
CID 55801729
2-chloro-4-fluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956837
5-methoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55968841
5-chloro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-6-propan-2-yloxypyridine-3-carboxamide
CID 55882356

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide?
The IUPAC name of 4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide (CID 51956793) is 4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide.
What is the SMILES notation for 4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide?
The canonical SMILES for 4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide is CC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N=C3CCCN3C)cc2)cc1.
What is the InChIKey of 4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide?
The InChIKey is JRBQSJRLJATBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-14(25)21-16-7-5-15(6-8-16)20(26)22-17-9-11-18(12-10-17)29(27,28)23-19-4-3-13-24(19)2/h5-12H,3-4,13H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of 4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide?
4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide has a molecular weight of 414.49 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide is sourced from PubChem (CID 51956793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).