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

C21H25N3O3S — CID 55801696

IUPACN-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-phenylbutanamide
SMILESCN1CCCC1=NS(=O)(=O)c1ccc(NC(=O)CCCc2ccccc2)cc1
InChIInChI=1S/C21H25N3O3S/c1-24-16-6-10-20(24)23-28(26,27)19-14-12-18(13-15-19)22-21(25)11-5-9-17-7-3-2-4-8-17/h2-4,7-8,12-15H,5-6,9-11,16H2,1H3,(H,22,25)
InChIKeyBUHIVLFHSJBBPA-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.46
Rot. Bonds7

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

N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-phenylbutanamide (PubChem CID 55801696) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-phenylbutanamide
PubChem CID55801696
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-phenylbutanamide
SMILESCN1CCCC1=NS(=O)(=O)c1ccc(NC(=O)CCCc2ccccc2)cc1
InChIInChI=1S/C21H25N3O3S/c1-24-16-6-10-20(24)23-28(26,27)19-14-12-18(13-15-19)22-21(25)11-5-9-17-7-3-2-4-8-17/h2-4,7-8,12-15H,5-6,9-11,16H2,1H3,(H,22,25)
InChIKeyBUHIVLFHSJBBPA-UHFFFAOYSA-N
XLogP3.46
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.46
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

4-methoxy-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]butanamide
CID 55801729
tert-butyl N-[4-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylanilino]-4-oxobutyl]carbamate
CID 55968838
2-[ethyl(methyl)amino]-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-phenylacetamide
CID 56583095
3-(3-fluorophenyl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide
CID 78888521
N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 60557774
4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956793
3-(2,6-difluorophenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide
CID 76884474
4-(methoxymethyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956848
cis-(1S,2R)-2-methyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]cyclopropane-1-carboxamide
CID 52531851
N-[4-(tert-butylsulfamoyl)phenyl]-4-phenylbutanamide
CID 1293342
2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide
CID 55968842
N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(2-phenylphenoxy)propanamide
CID 55880873

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-phenylbutanamide?
The IUPAC name of N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-phenylbutanamide (CID 55801696) is N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-phenylbutanamide.
What is the SMILES notation for N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-phenylbutanamide?
The canonical SMILES for N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-phenylbutanamide is CN1CCCC1=NS(=O)(=O)c1ccc(NC(=O)CCCc2ccccc2)cc1.
What is the InChIKey of N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-phenylbutanamide?
The InChIKey is BUHIVLFHSJBBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-24-16-6-10-20(24)23-28(26,27)19-14-12-18(13-15-19)22-21(25)11-5-9-17-7-3-2-4-8-17/h2-4,7-8,12-15H,5-6,9-11,16H2,1H3,(H,22,25).
What are the key properties of N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-phenylbutanamide?
N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-phenylbutanamide has a molecular weight of 399.52 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-phenylbutanamide is sourced from PubChem (CID 55801696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).