2-[[methyl-[(1-oxothiolan-1-ylidene)amino]sulfonylamino]methyl]-1H-benzimidazole

C13H18N4O3S2 — CID 126823525

IUPAC2-[[methyl-[(1-oxothiolan-1-ylidene)amino]sulfonylamino]methyl]-1H-benzimidazole
SMILESCN(Cc1nc2ccccc2[nH]1)S(=O)(=O)N=S1(=O)CCCC1
InChIInChI=1S/C13H18N4O3S2/c1-17(22(19,20)16-21(18)8-4-5-9-21)10-13-14-11-6-2-3-7-12(11)15-13/h2-3,6-7H,4-5,8-10H2,1H3,(H,14,15)
InChIKeyOHLVMEGHZPQJAR-UHFFFAOYSA-N
MW342.45 g/mol
LogP1.50
Rot. Bonds4

About 2-[[methyl-[(1-oxothiolan-1-ylidene)amino]sulfonylamino]methyl]-1H-benzimidazole

2-[[methyl-[(1-oxothiolan-1-ylidene)amino]sulfonylamino]methyl]-1H-benzimidazole (PubChem CID 126823525) has the molecular formula C13H18N4O3S2 and a molecular weight of 342.45 g/mol. Its IUPAC name is 2-[[methyl-[(1-oxothiolan-1-ylidene)amino]sulfonylamino]methyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[methyl-[(1-oxothiolan-1-ylidene)amino]sulfonylamino]methyl]-1H-benzimidazole
PubChem CID126823525
Molecular FormulaC13H18N4O3S2
Molecular Weight342.45 g/mol
Exact Mass342.08
IUPAC Name2-[[methyl-[(1-oxothiolan-1-ylidene)amino]sulfonylamino]methyl]-1H-benzimidazole
SMILESCN(Cc1nc2ccccc2[nH]1)S(=O)(=O)N=S1(=O)CCCC1
InChIInChI=1S/C13H18N4O3S2/c1-17(22(19,20)16-21(18)8-4-5-9-21)10-13-14-11-6-2-3-7-12(11)15-13/h2-3,6-7H,4-5,8-10H2,1H3,(H,14,15)
InChIKeyOHLVMEGHZPQJAR-UHFFFAOYSA-N
XLogP1.50
TPSA95.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[methyl-[(1-oxothiolan-1-ylidene)amino]sulfonylamino]methyl]-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-2-fluoro-N-methylbenzenesulfonamide
CID 35385353
N-(1H-benzimidazol-2-ylmethyl)-4-ethylsulfonyl-N-methylbenzenesulfonamide
CID 55906277
1-(1H-benzimidazol-2-ylmethyl)-3-cyclopentyl-1-methylurea
CID 38220835
N-(1H-benzimidazol-2-ylmethyl)-3,5-dichloro-N-methylbenzenesulfonamide
CID 35385421
N-(1H-benzimidazol-2-ylmethyl)-N-methylcyclohexanecarboxamide
CID 36516588
N-(1H-benzimidazol-2-ylmethyl)-N-methylthiophene-2-sulfonamide
CID 35385383
(3R)-N-(1H-benzimidazol-2-ylmethyl)-N,3-dimethylpiperidine-1-sulfonamide
CID 35385286
N-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorophenyl)sulfonyl-N-methylcyclopentane-1-carboxamide
CID 138998278
N-(1H-benzimidazol-2-ylmethyl)-2-cyano-N-methylbenzenesulfonamide
CID 35385409
N-(1H-benzimidazol-2-ylmethyl)-2-methoxy-N-methylacetamide
CID 47159982
N-(1H-benzimidazol-2-ylmethyl)-N,2,2-trimethylcyclopropane-1-carboxamide
CID 131949916
N-(1H-benzimidazol-2-ylmethyl)-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 35385496

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[(1-oxothiolan-1-ylidene)amino]sulfonylamino]methyl]-1H-benzimidazole?
The IUPAC name of 2-[[methyl-[(1-oxothiolan-1-ylidene)amino]sulfonylamino]methyl]-1H-benzimidazole (CID 126823525) is 2-[[methyl-[(1-oxothiolan-1-ylidene)amino]sulfonylamino]methyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[methyl-[(1-oxothiolan-1-ylidene)amino]sulfonylamino]methyl]-1H-benzimidazole?
The canonical SMILES for 2-[[methyl-[(1-oxothiolan-1-ylidene)amino]sulfonylamino]methyl]-1H-benzimidazole is CN(Cc1nc2ccccc2[nH]1)S(=O)(=O)N=S1(=O)CCCC1.
What is the InChIKey of 2-[[methyl-[(1-oxothiolan-1-ylidene)amino]sulfonylamino]methyl]-1H-benzimidazole?
The InChIKey is OHLVMEGHZPQJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S2/c1-17(22(19,20)16-21(18)8-4-5-9-21)10-13-14-11-6-2-3-7-12(11)15-13/h2-3,6-7H,4-5,8-10H2,1H3,(H,14,15).
What are the key properties of 2-[[methyl-[(1-oxothiolan-1-ylidene)amino]sulfonylamino]methyl]-1H-benzimidazole?
2-[[methyl-[(1-oxothiolan-1-ylidene)amino]sulfonylamino]methyl]-1H-benzimidazole has a molecular weight of 342.45 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[(1-oxothiolan-1-ylidene)amino]sulfonylamino]methyl]-1H-benzimidazole is sourced from PubChem (CID 126823525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).