2-methylsulfonyl-1-phenyl-4,5,6,7-tetrahydrobenzimidazole

C14H16N2O2S — CID 21251011

IUPAC2-methylsulfonyl-1-phenyl-4,5,6,7-tetrahydrobenzimidazole
SMILESCS(=O)(=O)c1nc2c(n1-c1ccccc1)CCCC2
InChIInChI=1S/C14H16N2O2S/c1-19(17,18)14-15-12-9-5-6-10-13(12)16(14)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyKEGNXXHEXJYFKT-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.15
Rot. Bonds2

About 2-methylsulfonyl-1-phenyl-4,5,6,7-tetrahydrobenzimidazole

2-methylsulfonyl-1-phenyl-4,5,6,7-tetrahydrobenzimidazole (PubChem CID 21251011) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-methylsulfonyl-1-phenyl-4,5,6,7-tetrahydrobenzimidazole.

Molecular Properties

Compound Name2-methylsulfonyl-1-phenyl-4,5,6,7-tetrahydrobenzimidazole
PubChem CID21251011
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-methylsulfonyl-1-phenyl-4,5,6,7-tetrahydrobenzimidazole
SMILESCS(=O)(=O)c1nc2c(n1-c1ccccc1)CCCC2
InChIInChI=1S/C14H16N2O2S/c1-19(17,18)14-15-12-9-5-6-10-13(12)16(14)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyKEGNXXHEXJYFKT-UHFFFAOYSA-N
XLogP2.15
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-1-phenyl-4,5,6,7-tetrahydrobenzimidazole?
The IUPAC name of 2-methylsulfonyl-1-phenyl-4,5,6,7-tetrahydrobenzimidazole (CID 21251011) is 2-methylsulfonyl-1-phenyl-4,5,6,7-tetrahydrobenzimidazole.
What is the SMILES notation for 2-methylsulfonyl-1-phenyl-4,5,6,7-tetrahydrobenzimidazole?
The canonical SMILES for 2-methylsulfonyl-1-phenyl-4,5,6,7-tetrahydrobenzimidazole is CS(=O)(=O)c1nc2c(n1-c1ccccc1)CCCC2.
What is the InChIKey of 2-methylsulfonyl-1-phenyl-4,5,6,7-tetrahydrobenzimidazole?
The InChIKey is KEGNXXHEXJYFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-19(17,18)14-15-12-9-5-6-10-13(12)16(14)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3.
What are the key properties of 2-methylsulfonyl-1-phenyl-4,5,6,7-tetrahydrobenzimidazole?
2-methylsulfonyl-1-phenyl-4,5,6,7-tetrahydrobenzimidazole has a molecular weight of 276.36 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-1-phenyl-4,5,6,7-tetrahydrobenzimidazole is sourced from PubChem (CID 21251011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).