N-[3-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide

C22H25N5O3S2 — CID 55881639

IUPACN-[3-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
SMILESCSCc1nc2ccccc2n1CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2C)c1
InChIInChI=1S/C22H25N5O3S2/c1-26-12-6-11-20(26)25-32(29,30)17-8-5-7-16(13-17)23-22(28)14-27-19-10-4-3-9-18(19)24-21(27)15-31-2/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3,(H,23,28)/b25-20-
InChIKeyYFFRKNNLDOVQBG-QQTULTPQSA-N
MW471.61 g/mol
LogP3.35
Rot. Bonds7

About N-[3-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide

N-[3-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide (PubChem CID 55881639) has the molecular formula C22H25N5O3S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is N-[3-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
PubChem CID55881639
Molecular FormulaC22H25N5O3S2
Molecular Weight471.61 g/mol
Exact Mass471.14
IUPAC NameN-[3-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
SMILESCSCc1nc2ccccc2n1CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2C)c1
InChIInChI=1S/C22H25N5O3S2/c1-26-12-6-11-20(26)25-32(29,30)17-8-5-7-16(13-17)23-22(28)14-27-19-10-4-3-9-18(19)24-21(27)15-31-2/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3,(H,23,28)/b25-20-
InChIKeyYFFRKNNLDOVQBG-QQTULTPQSA-N
XLogP3.35
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(cyclopropylsulfamoyl)phenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 25442102
N-(3-bromophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 40723945
2-(3,5-dimethylpyrazol-1-yl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide
CID 60530681
N,N-dimethyl-3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]benzamide
CID 33366215
methyl N-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]phenyl]carbamate
CID 55806037
N-(4-anilinophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 55457213
2-(2-ethylbenzimidazol-1-yl)-N-(3-methylsulfonylphenyl)acetamide
CID 27335104
2-methyl-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]quinoline-4-carboxamide
CID 55882150
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 55532655
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]acetamide
CID 166180766
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 26721864
N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 55886959

Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
The IUPAC name of N-[3-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide (CID 55881639) is N-[3-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide.
What is the SMILES notation for N-[3-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
The canonical SMILES for N-[3-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide is CSCc1nc2ccccc2n1CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2C)c1.
What is the InChIKey of N-[3-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
The InChIKey is YFFRKNNLDOVQBG-QQTULTPQSA-N. The full InChI is InChI=1S/C22H25N5O3S2/c1-26-12-6-11-20(26)25-32(29,30)17-8-5-7-16(13-17)23-22(28)14-27-19-10-4-3-9-18(19)24-21(27)15-31-2/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3,(H,23,28)/b25-20-.
What are the key properties of N-[3-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
N-[3-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide has a molecular weight of 471.61 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide is sourced from PubChem (CID 55881639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).