N'-[2-(1H-benzimidazol-2-yl)phenyl]sulfonyl-N,N-dimethylmethanimidamide

C32H32N8O4S2 — CID 139084043

IUPACN'-[2-(1H-benzimidazol-2-yl)phenyl]sulfonyl-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/S(=O)(=O)c1ccccc1-c1nc2ccccc2[nH]1.CN(C)/C=N/S(=O)(=O)c1ccccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/2C16H16N4O2S/c2*1-20(2)11-17-23(21,22)15-10-6-3-7-12(15)16-18-13-8-4-5-9-14(13)19-16/h2*3-11H,1-2H3,(H,18,19)/b2*17-11+
InChIKeyJIRYCBNHHNAUKH-IPUHMNBYSA-N
MW656.79 g/mol
LogP5.02
Rot. Bonds8

About N'-[2-(1H-benzimidazol-2-yl)phenyl]sulfonyl-N,N-dimethylmethanimidamide

N'-[2-(1H-benzimidazol-2-yl)phenyl]sulfonyl-N,N-dimethylmethanimidamide (PubChem CID 139084043) has the molecular formula C32H32N8O4S2 and a molecular weight of 656.79 g/mol. Its IUPAC name is N'-[2-(1H-benzimidazol-2-yl)phenyl]sulfonyl-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[2-(1H-benzimidazol-2-yl)phenyl]sulfonyl-N,N-dimethylmethanimidamide
PubChem CID139084043
Molecular FormulaC32H32N8O4S2
Molecular Weight656.79 g/mol
Exact Mass656.20
IUPAC NameN'-[2-(1H-benzimidazol-2-yl)phenyl]sulfonyl-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/S(=O)(=O)c1ccccc1-c1nc2ccccc2[nH]1.CN(C)/C=N/S(=O)(=O)c1ccccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/2C16H16N4O2S/c2*1-20(2)11-17-23(21,22)15-10-6-3-7-12(15)16-18-13-8-4-5-9-14(13)19-16/h2*3-11H,1-2H3,(H,18,19)/b2*17-11+
InChIKeyJIRYCBNHHNAUKH-IPUHMNBYSA-N
XLogP5.02
TPSA156.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.79
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1H-benzimidazol-2-ylmethyl)phenyl]-1H-benzimidazole
CID 86342200
N-[2-(1H-benzimidazol-2-yl)phenyl]naphthalene-1-sulfonamide
CID 25047873
2-(1H-benzimidazol-2-yl)-N,N-di(propan-2-yl)benzamide
CID 19166734
bis(2-(1H-benzimidazol-2-yl)phenolate);cobalt(2+)
CID 139068471
copper bis(2-(1H-benzimidazol-2-yl)phenolate)
CID 134105250
4-[2-(1H-benzimidazol-2-yl)phenyl]imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one
CID 3110761
2-(1H-benzimidazol-2-yl)aniline;dihydrochloride
CID 133057606
2-(2,4-dimethylphenyl)-1H-benzimidazole
CID 17010591
N-[2-(1H-benzimidazol-2-yl)phenyl]acetamide
CID 5137262
N,N-dimethyl-1H-benzimidazole-2-sulfonamide
CID 23041875
N-[[2-(1H-benzimidazol-2-yl)phenyl]methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 168553825
3-[2-(1H-benzimidazol-2-yl)phenoxy]-N,N-dimethylpropan-1-amine
CID 168554276

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1H-benzimidazol-2-yl)phenyl]sulfonyl-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[2-(1H-benzimidazol-2-yl)phenyl]sulfonyl-N,N-dimethylmethanimidamide (CID 139084043) is N'-[2-(1H-benzimidazol-2-yl)phenyl]sulfonyl-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[2-(1H-benzimidazol-2-yl)phenyl]sulfonyl-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[2-(1H-benzimidazol-2-yl)phenyl]sulfonyl-N,N-dimethylmethanimidamide is CN(C)/C=N/S(=O)(=O)c1ccccc1-c1nc2ccccc2[nH]1.CN(C)/C=N/S(=O)(=O)c1ccccc1-c1nc2ccccc2[nH]1.
What is the InChIKey of N'-[2-(1H-benzimidazol-2-yl)phenyl]sulfonyl-N,N-dimethylmethanimidamide?
The InChIKey is JIRYCBNHHNAUKH-IPUHMNBYSA-N. The full InChI is InChI=1S/2C16H16N4O2S/c2*1-20(2)11-17-23(21,22)15-10-6-3-7-12(15)16-18-13-8-4-5-9-14(13)19-16/h2*3-11H,1-2H3,(H,18,19)/b2*17-11+.
What are the key properties of N'-[2-(1H-benzimidazol-2-yl)phenyl]sulfonyl-N,N-dimethylmethanimidamide?
N'-[2-(1H-benzimidazol-2-yl)phenyl]sulfonyl-N,N-dimethylmethanimidamide has a molecular weight of 656.79 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1H-benzimidazol-2-yl)phenyl]sulfonyl-N,N-dimethylmethanimidamide is sourced from PubChem (CID 139084043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).