N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide

C18H21N3O3S3 — CID 52513231

IUPACN-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide
SMILESCN1CCCC1=NS(=O)(=O)c1ccc(NC(=O)CSCc2cccs2)cc1
InChIInChI=1S/C18H21N3O3S3/c1-21-10-2-5-17(21)20-27(23,24)16-8-6-14(7-9-16)19-18(22)13-25-12-15-4-3-11-26-15/h3-4,6-9,11H,2,5,10,12-13H2,1H3,(H,19,22)
InChIKeyIZDFIQSBJJUACK-UHFFFAOYSA-N
MW423.59 g/mol
LogP3.43
Rot. Bonds7

About N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide

N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide (PubChem CID 52513231) has the molecular formula C18H21N3O3S3 and a molecular weight of 423.59 g/mol. Its IUPAC name is N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide
PubChem CID52513231
Molecular FormulaC18H21N3O3S3
Molecular Weight423.59 g/mol
Exact Mass423.07
IUPAC NameN-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide
SMILESCN1CCCC1=NS(=O)(=O)c1ccc(NC(=O)CSCc2cccs2)cc1
InChIInChI=1S/C18H21N3O3S3/c1-21-10-2-5-17(21)20-27(23,24)16-8-6-14(7-9-16)19-18(22)13-25-12-15-4-3-11-26-15/h3-4,6-9,11H,2,5,10,12-13H2,1H3,(H,19,22)
InChIKeyIZDFIQSBJJUACK-UHFFFAOYSA-N
XLogP3.43
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 53.43
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

2-(2-chlorophenyl)-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide
CID 134058131
N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-phenylbutanamide
CID 55801696
4-methoxy-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]butanamide
CID 55801729
4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956793
2-(1H-indol-3-yl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide
CID 51956796
2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide
CID 55968842
N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 60557774
N-methyl-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 60645758
N-(2,3-dihydro-1H-inden-5-yl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 8570201
tert-butyl N-[4-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylanilino]-4-oxobutyl]carbamate
CID 55968838
methyl 4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoate
CID 4256520
4-(methoxymethyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956848

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide?
The IUPAC name of N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide (CID 52513231) is N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide.
What is the SMILES notation for N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide?
The canonical SMILES for N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide is CN1CCCC1=NS(=O)(=O)c1ccc(NC(=O)CSCc2cccs2)cc1.
What is the InChIKey of N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide?
The InChIKey is IZDFIQSBJJUACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S3/c1-21-10-2-5-17(21)20-27(23,24)16-8-6-14(7-9-16)19-18(22)13-25-12-15-4-3-11-26-15/h3-4,6-9,11H,2,5,10,12-13H2,1H3,(H,19,22).
What are the key properties of N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide?
N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide has a molecular weight of 423.59 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide is sourced from PubChem (CID 52513231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).