ethane;2-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]acetic acid

C23H39NO4S — CID 91252454

IUPACethane;2-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]acetic acid
SMILESCC.CC.CC.CC.O=C(O)Cc1ccc(S(=O)(=O)CCc2ccccn2)cc1
InChIInChI=1S/C15H15NO4S.4C2H6/c17-15(18)11-12-4-6-14(7-5-12)21(19,20)10-8-13-3-1-2-9-16-13;4*1-2/h1-7,9H,8,10-11H2,(H,17,18);4*1-2H3
InChIKeyRPEJPGOTRQDOOO-UHFFFAOYSA-N
MW425.64 g/mol
LogP5.83
Rot. Bonds6

About ethane;2-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]acetic acid

ethane;2-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]acetic acid (PubChem CID 91252454) has the molecular formula C23H39NO4S and a molecular weight of 425.64 g/mol. Its IUPAC name is ethane;2-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]acetic acid.

Molecular Properties

Compound Nameethane;2-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]acetic acid
PubChem CID91252454
Molecular FormulaC23H39NO4S
Molecular Weight425.64 g/mol
Exact Mass425.26
IUPAC Nameethane;2-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]acetic acid
SMILESCC.CC.CC.CC.O=C(O)Cc1ccc(S(=O)(=O)CCc2ccccn2)cc1
InChIInChI=1S/C15H15NO4S.4C2H6/c17-15(18)11-12-4-6-14(7-5-12)21(19,20)10-8-13-3-1-2-9-16-13;4*1-2/h1-7,9H,8,10-11H2,(H,17,18);4*1-2H3
InChIKeyRPEJPGOTRQDOOO-UHFFFAOYSA-N
XLogP5.83
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.64
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]acetic acid?
The IUPAC name of ethane;2-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]acetic acid (CID 91252454) is ethane;2-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]acetic acid.
What is the SMILES notation for ethane;2-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]acetic acid?
The canonical SMILES for ethane;2-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]acetic acid is CC.CC.CC.CC.O=C(O)Cc1ccc(S(=O)(=O)CCc2ccccn2)cc1.
What is the InChIKey of ethane;2-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]acetic acid?
The InChIKey is RPEJPGOTRQDOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S.4C2H6/c17-15(18)11-12-4-6-14(7-5-12)21(19,20)10-8-13-3-1-2-9-16-13;4*1-2/h1-7,9H,8,10-11H2,(H,17,18);4*1-2H3.
What are the key properties of ethane;2-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]acetic acid?
ethane;2-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]acetic acid has a molecular weight of 425.64 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]acetic acid is sourced from PubChem (CID 91252454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).