2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]ethyl acetate

C15H17NO4S — CID 174843811

IUPAC2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]ethyl acetate
SMILESCC(=O)OCCC1(CS(=O)(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C15H17NO4S/c1-12(17)20-9-8-15(6-7-15)11-21(18,19)14-4-2-13(10-16)3-5-14/h2-5H,6-9,11H2,1H3
InChIKeyXJDOAAUYZOBOOS-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.07
Rot. Bonds6

About 2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]ethyl acetate

2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]ethyl acetate (PubChem CID 174843811) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]ethyl acetate.

Molecular Properties

Compound Name2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]ethyl acetate
PubChem CID174843811
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]ethyl acetate
SMILESCC(=O)OCCC1(CS(=O)(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C15H17NO4S/c1-12(17)20-9-8-15(6-7-15)11-21(18,19)14-4-2-13(10-16)3-5-14/h2-5H,6-9,11H2,1H3
InChIKeyXJDOAAUYZOBOOS-UHFFFAOYSA-N
XLogP2.07
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]ethyl acetate?
The IUPAC name of 2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]ethyl acetate (CID 174843811) is 2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]ethyl acetate.
What is the SMILES notation for 2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]ethyl acetate?
The canonical SMILES for 2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]ethyl acetate is CC(=O)OCCC1(CS(=O)(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of 2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]ethyl acetate?
The InChIKey is XJDOAAUYZOBOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-12(17)20-9-8-15(6-7-15)11-21(18,19)14-4-2-13(10-16)3-5-14/h2-5H,6-9,11H2,1H3.
What are the key properties of 2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]ethyl acetate?
2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]ethyl acetate has a molecular weight of 307.37 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]ethyl acetate is sourced from PubChem (CID 174843811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).