2-heptan-3-yl-4-methylsulfonyl-1H-benzimidazole

C15H22N2O2S — CID 82007530

IUPAC2-heptan-3-yl-4-methylsulfonyl-1H-benzimidazole
SMILESCCCCC(CC)c1nc2c(S(C)(=O)=O)cccc2[nH]1
InChIInChI=1S/C15H22N2O2S/c1-4-6-8-11(5-2)15-16-12-9-7-10-13(14(12)17-15)20(3,18)19/h7,9-11H,4-6,8H2,1-3H3,(H,16,17)
InChIKeyDJTLFBFBGXRWLM-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.65
Rot. Bonds6

About 2-heptan-3-yl-4-methylsulfonyl-1H-benzimidazole

2-heptan-3-yl-4-methylsulfonyl-1H-benzimidazole (PubChem CID 82007530) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-heptan-3-yl-4-methylsulfonyl-1H-benzimidazole.

Molecular Properties

Compound Name2-heptan-3-yl-4-methylsulfonyl-1H-benzimidazole
PubChem CID82007530
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name2-heptan-3-yl-4-methylsulfonyl-1H-benzimidazole
SMILESCCCCC(CC)c1nc2c(S(C)(=O)=O)cccc2[nH]1
InChIInChI=1S/C15H22N2O2S/c1-4-6-8-11(5-2)15-16-12-9-7-10-13(14(12)17-15)20(3,18)19/h7,9-11H,4-6,8H2,1-3H3,(H,16,17)
InChIKeyDJTLFBFBGXRWLM-UHFFFAOYSA-N
XLogP3.65
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-heptan-3-yl-1H-benzimidazole-4-carbonitrile
CID 113445156
4-methoxy-1-(4-methylsulfonyl-1H-benzimidazol-2-yl)butan-1-amine
CID 82008688
4-methylsulfonyl-2-(methylsulfonylmethyl)-1H-benzimidazole
CID 82007940
(4-methylsulfonyl-1H-benzimidazol-2-yl)-thiophen-2-ylmethanamine
CID 82008010
2-propan-2-yl-1H-benzimidazole-4-sulfonyl chloride
CID 83825720
N-methyl-3-(4-methylsulfonyl-1H-benzimidazol-2-yl)propan-1-amine
CID 82007930
2-heptan-3-yl-3H-benzimidazol-5-amine
CID 43125587
N,N-dimethyl-2-(4-methylsulfonyl-1H-benzimidazol-2-yl)ethanamine
CID 82007768
2-hexadecan-7-yl-1H-benzimidazole
CID 54269360
5,6-difluoro-2-heptan-3-yl-1H-benzimidazole
CID 63399395
2-heptan-3-yl-6-methoxy-1H-benzimidazole
CID 65019207
(2-heptan-3-yl-3H-benzimidazol-5-yl)methanamine
CID 79004401

Frequently Asked Questions

What is the IUPAC name of 2-heptan-3-yl-4-methylsulfonyl-1H-benzimidazole?
The IUPAC name of 2-heptan-3-yl-4-methylsulfonyl-1H-benzimidazole (CID 82007530) is 2-heptan-3-yl-4-methylsulfonyl-1H-benzimidazole.
What is the SMILES notation for 2-heptan-3-yl-4-methylsulfonyl-1H-benzimidazole?
The canonical SMILES for 2-heptan-3-yl-4-methylsulfonyl-1H-benzimidazole is CCCCC(CC)c1nc2c(S(C)(=O)=O)cccc2[nH]1.
What is the InChIKey of 2-heptan-3-yl-4-methylsulfonyl-1H-benzimidazole?
The InChIKey is DJTLFBFBGXRWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-4-6-8-11(5-2)15-16-12-9-7-10-13(14(12)17-15)20(3,18)19/h7,9-11H,4-6,8H2,1-3H3,(H,16,17).
What are the key properties of 2-heptan-3-yl-4-methylsulfonyl-1H-benzimidazole?
2-heptan-3-yl-4-methylsulfonyl-1H-benzimidazole has a molecular weight of 294.42 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptan-3-yl-4-methylsulfonyl-1H-benzimidazole is sourced from PubChem (CID 82007530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).