ethyl 1-(6-methylsulfonyl-1H-benzimidazol-2-yl)cyclopropane-1-carboxylate

C14H16N2O4S — CID 79480049

IUPACethyl 1-(6-methylsulfonyl-1H-benzimidazol-2-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2nc3ccc(S(C)(=O)=O)cc3[nH]2)CC1
InChIInChI=1S/C14H16N2O4S/c1-3-20-13(17)14(6-7-14)12-15-10-5-4-9(21(2,18)19)8-11(10)16-12/h4-5,8H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyPRJIOMAQYQTQIP-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.56
Rot. Bonds4

About ethyl 1-(6-methylsulfonyl-1H-benzimidazol-2-yl)cyclopropane-1-carboxylate

ethyl 1-(6-methylsulfonyl-1H-benzimidazol-2-yl)cyclopropane-1-carboxylate (PubChem CID 79480049) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is ethyl 1-(6-methylsulfonyl-1H-benzimidazol-2-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-methylsulfonyl-1H-benzimidazol-2-yl)cyclopropane-1-carboxylate
PubChem CID79480049
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Nameethyl 1-(6-methylsulfonyl-1H-benzimidazol-2-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2nc3ccc(S(C)(=O)=O)cc3[nH]2)CC1
InChIInChI=1S/C14H16N2O4S/c1-3-20-13(17)14(6-7-14)12-15-10-5-4-9(21(2,18)19)8-11(10)16-12/h4-5,8H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyPRJIOMAQYQTQIP-UHFFFAOYSA-N
XLogP1.56
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(6-methylsulfonyl-1H-benzimidazol-2-yl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-(6-methylsulfonyl-1H-benzimidazol-2-yl)cyclopropane-1-carboxylate (CID 79480049) is ethyl 1-(6-methylsulfonyl-1H-benzimidazol-2-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-(6-methylsulfonyl-1H-benzimidazol-2-yl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-(6-methylsulfonyl-1H-benzimidazol-2-yl)cyclopropane-1-carboxylate is CCOC(=O)C1(c2nc3ccc(S(C)(=O)=O)cc3[nH]2)CC1.
What is the InChIKey of ethyl 1-(6-methylsulfonyl-1H-benzimidazol-2-yl)cyclopropane-1-carboxylate?
The InChIKey is PRJIOMAQYQTQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-3-20-13(17)14(6-7-14)12-15-10-5-4-9(21(2,18)19)8-11(10)16-12/h4-5,8H,3,6-7H2,1-2H3,(H,15,16).
What are the key properties of ethyl 1-(6-methylsulfonyl-1H-benzimidazol-2-yl)cyclopropane-1-carboxylate?
ethyl 1-(6-methylsulfonyl-1H-benzimidazol-2-yl)cyclopropane-1-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-methylsulfonyl-1H-benzimidazol-2-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 79480049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).