1-[4-(6-chloro-2-ethyl-5-methylsulfonylbenzimidazol-1-yl)phenyl]ethyl propanoate

C21H23ClN2O4S — CID 141245167

IUPAC1-[4-(6-chloro-2-ethyl-5-methylsulfonylbenzimidazol-1-yl)phenyl]ethyl propanoate
SMILESCCC(=O)OC(C)c1ccc(-n2c(CC)nc3cc(S(C)(=O)=O)c(Cl)cc32)cc1
InChIInChI=1S/C21H23ClN2O4S/c1-5-20-23-17-12-19(29(4,26)27)16(22)11-18(17)24(20)15-9-7-14(8-10-15)13(3)28-21(25)6-2/h7-13H,5-6H2,1-4H3
InChIKeyZNDZPVRYUNEGSC-UHFFFAOYSA-N
MW434.95 g/mol
LogP4.66
Rot. Bonds6

About 1-[4-(6-chloro-2-ethyl-5-methylsulfonylbenzimidazol-1-yl)phenyl]ethyl propanoate

1-[4-(6-chloro-2-ethyl-5-methylsulfonylbenzimidazol-1-yl)phenyl]ethyl propanoate (PubChem CID 141245167) has the molecular formula C21H23ClN2O4S and a molecular weight of 434.95 g/mol. Its IUPAC name is 1-[4-(6-chloro-2-ethyl-5-methylsulfonylbenzimidazol-1-yl)phenyl]ethyl propanoate.

Molecular Properties

Compound Name1-[4-(6-chloro-2-ethyl-5-methylsulfonylbenzimidazol-1-yl)phenyl]ethyl propanoate
PubChem CID141245167
Molecular FormulaC21H23ClN2O4S
Molecular Weight434.95 g/mol
Exact Mass434.11
IUPAC Name1-[4-(6-chloro-2-ethyl-5-methylsulfonylbenzimidazol-1-yl)phenyl]ethyl propanoate
SMILESCCC(=O)OC(C)c1ccc(-n2c(CC)nc3cc(S(C)(=O)=O)c(Cl)cc32)cc1
InChIInChI=1S/C21H23ClN2O4S/c1-5-20-23-17-12-19(29(4,26)27)16(22)11-18(17)24(20)15-9-7-14(8-10-15)13(3)28-21(25)6-2/h7-13H,5-6H2,1-4H3
InChIKeyZNDZPVRYUNEGSC-UHFFFAOYSA-N
XLogP4.66
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloro-2-ethyl-5-methylsulfonylbenzimidazol-1-yl)phenyl]ethyl propanoate?
The IUPAC name of 1-[4-(6-chloro-2-ethyl-5-methylsulfonylbenzimidazol-1-yl)phenyl]ethyl propanoate (CID 141245167) is 1-[4-(6-chloro-2-ethyl-5-methylsulfonylbenzimidazol-1-yl)phenyl]ethyl propanoate.
What is the SMILES notation for 1-[4-(6-chloro-2-ethyl-5-methylsulfonylbenzimidazol-1-yl)phenyl]ethyl propanoate?
The canonical SMILES for 1-[4-(6-chloro-2-ethyl-5-methylsulfonylbenzimidazol-1-yl)phenyl]ethyl propanoate is CCC(=O)OC(C)c1ccc(-n2c(CC)nc3cc(S(C)(=O)=O)c(Cl)cc32)cc1.
What is the InChIKey of 1-[4-(6-chloro-2-ethyl-5-methylsulfonylbenzimidazol-1-yl)phenyl]ethyl propanoate?
The InChIKey is ZNDZPVRYUNEGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4S/c1-5-20-23-17-12-19(29(4,26)27)16(22)11-18(17)24(20)15-9-7-14(8-10-15)13(3)28-21(25)6-2/h7-13H,5-6H2,1-4H3.
What are the key properties of 1-[4-(6-chloro-2-ethyl-5-methylsulfonylbenzimidazol-1-yl)phenyl]ethyl propanoate?
1-[4-(6-chloro-2-ethyl-5-methylsulfonylbenzimidazol-1-yl)phenyl]ethyl propanoate has a molecular weight of 434.95 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloro-2-ethyl-5-methylsulfonylbenzimidazol-1-yl)phenyl]ethyl propanoate is sourced from PubChem (CID 141245167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).