2-[(3-methyl-4-nitroso-2-pyridinyl)methylsulfonyl]-1H-benzimidazole

C14H12N4O3S — CID 88979518

IUPAC2-[(3-methyl-4-nitroso-2-pyridinyl)methylsulfonyl]-1H-benzimidazole
SMILESCc1c(N=O)ccnc1CS(=O)(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C14H12N4O3S/c1-9-10(18-19)6-7-15-13(9)8-22(20,21)14-16-11-4-2-3-5-12(11)17-14/h2-7H,8H2,1H3,(H,16,17)
InChIKeyBCJZAOWPEZYKAB-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.64
Rot. Bonds4

About 2-[(3-methyl-4-nitroso-2-pyridinyl)methylsulfonyl]-1H-benzimidazole

2-[(3-methyl-4-nitroso-2-pyridinyl)methylsulfonyl]-1H-benzimidazole (PubChem CID 88979518) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-[(3-methyl-4-nitroso-2-pyridinyl)methylsulfonyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(3-methyl-4-nitroso-2-pyridinyl)methylsulfonyl]-1H-benzimidazole
PubChem CID88979518
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Name2-[(3-methyl-4-nitroso-2-pyridinyl)methylsulfonyl]-1H-benzimidazole
SMILESCc1c(N=O)ccnc1CS(=O)(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C14H12N4O3S/c1-9-10(18-19)6-7-15-13(9)8-22(20,21)14-16-11-4-2-3-5-12(11)17-14/h2-7H,8H2,1H3,(H,16,17)
InChIKeyBCJZAOWPEZYKAB-UHFFFAOYSA-N
XLogP2.64
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3,4-dimethyl-2-pyridinyl)methylsulfonyl]-6-fluoro-1H-benzimidazole
CID 170378301
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole
CID 162474142
N-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-1H-benzimidazole-2-sulfonamide
CID 67380172
N,N-dimethyl-1H-benzimidazole-2-sulfonamide
CID 23041875
1H-benzimidazol-2-yl(trimethyl)-λ4-sulfane
CID 123457333
2-(2,4,6-trimethylphenyl)sulfonyl-1H-benzimidazole chloride
CID 21204339
sodium;6-(difluoromethoxy)-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole;hydride
CID 173153274
N-(pyridin-2-ylmethyl)-1H-benzimidazole-2-sulfonamide
CID 3087601
2-(1H-benzimidazol-2-ylsulfonylamino)-N-methylacetamide
CID 91621220
2-[(2-ethoxyphenyl)methylsulfonyl]-3H-imidazo[4,5-c]pyridine
CID 67907088
2-(1H-benzimidazol-2-ylsulfonyl)-N-(3,4-dimethylphenyl)acetamide
CID 23771917
2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]-1H-benzimidazole
CID 97166022

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-4-nitroso-2-pyridinyl)methylsulfonyl]-1H-benzimidazole?
The IUPAC name of 2-[(3-methyl-4-nitroso-2-pyridinyl)methylsulfonyl]-1H-benzimidazole (CID 88979518) is 2-[(3-methyl-4-nitroso-2-pyridinyl)methylsulfonyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(3-methyl-4-nitroso-2-pyridinyl)methylsulfonyl]-1H-benzimidazole?
The canonical SMILES for 2-[(3-methyl-4-nitroso-2-pyridinyl)methylsulfonyl]-1H-benzimidazole is Cc1c(N=O)ccnc1CS(=O)(=O)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[(3-methyl-4-nitroso-2-pyridinyl)methylsulfonyl]-1H-benzimidazole?
The InChIKey is BCJZAOWPEZYKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S/c1-9-10(18-19)6-7-15-13(9)8-22(20,21)14-16-11-4-2-3-5-12(11)17-14/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of 2-[(3-methyl-4-nitroso-2-pyridinyl)methylsulfonyl]-1H-benzimidazole?
2-[(3-methyl-4-nitroso-2-pyridinyl)methylsulfonyl]-1H-benzimidazole has a molecular weight of 316.34 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-4-nitroso-2-pyridinyl)methylsulfonyl]-1H-benzimidazole is sourced from PubChem (CID 88979518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).