N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide

C21H25N3O3S — CID 55881637

IUPACN-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3C)c2)cc1
InChIInChI=1S/C21H25N3O3S/c1-15(2)16-9-11-17(12-10-16)21(25)22-18-6-4-7-19(14-18)28(26,27)23-20-8-5-13-24(20)3/h4,6-7,9-12,14-15H,5,8,13H2,1-3H3,(H,22,25)
InChIKeyNVAPBNKSOSDHDV-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.88
Rot. Bonds5

About N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide

N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide (PubChem CID 55881637) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide
PubChem CID55881637
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3C)c2)cc1
InChIInChI=1S/C21H25N3O3S/c1-15(2)16-9-11-17(12-10-16)21(25)22-18-6-4-7-19(14-18)28(26,27)23-20-8-5-13-24(20)3/h4,6-7,9-12,14-15H,5,8,13H2,1-3H3,(H,22,25)
InChIKeyNVAPBNKSOSDHDV-UHFFFAOYSA-N
XLogP3.88
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide
CID 51957722
4-(cyclopropylcarbamoylamino)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 55880367
N-[2-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylanilino]-2-oxo-1-phenylethyl]benzamide
CID 55768322
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]acetamide
CID 166180766
3-(dimethylamino)-N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]benzamide
CID 60549464
4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956793
2-fluoro-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-(propan-2-ylsulfamoyl)benzamide
CID 55880493
1-(4-fluorophenyl)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-propan-2-ylpyrazole-4-carboxamide
CID 55882154
4-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1,3-thiazole-5-carboxamide
CID 60530494
4-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-2-carboxamide
CID 55810712
2-(N-methylanilino)-N-[3-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 60530575
2-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide
CID 60549421

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide (CID 55881637) is N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3C)c2)cc1.
What is the InChIKey of N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide?
The InChIKey is NVAPBNKSOSDHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-15(2)16-9-11-17(12-10-16)21(25)22-18-6-4-7-19(14-18)28(26,27)23-20-8-5-13-24(20)3/h4,6-7,9-12,14-15H,5,8,13H2,1-3H3,(H,22,25).
What are the key properties of N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide?
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide has a molecular weight of 399.52 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 55881637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).