N-[4-[3-fluoro-4-(2-piperidin-4-ylethyl)phenoxy]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide

C31H34FN3O4S — CID 171082123

IUPACN-[4-[3-fluoro-4-(2-piperidin-4-ylethyl)phenoxy]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(CCC3CCNCC3)c(F)c2)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C31H34FN3O4S/c1-3-40(37,38)34-23-11-13-30(27(18-23)28-20-35(2)31(36)26-7-5-4-6-25(26)28)39-24-12-10-22(29(32)19-24)9-8-21-14-16-33-17-15-21/h4-7,10-13,18-21,33-34H,3,8-9,14-17H2,1-2H3
InChIKeyAIKCSKNDORTODH-UHFFFAOYSA-N
MW563.70 g/mol
LogP5.83
Rot. Bonds9

About N-[4-[3-fluoro-4-(2-piperidin-4-ylethyl)phenoxy]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide

N-[4-[3-fluoro-4-(2-piperidin-4-ylethyl)phenoxy]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide (PubChem CID 171082123) has the molecular formula C31H34FN3O4S and a molecular weight of 563.70 g/mol. Its IUPAC name is N-[4-[3-fluoro-4-(2-piperidin-4-ylethyl)phenoxy]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-fluoro-4-(2-piperidin-4-ylethyl)phenoxy]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
PubChem CID171082123
Molecular FormulaC31H34FN3O4S
Molecular Weight563.70 g/mol
Exact Mass563.23
IUPAC NameN-[4-[3-fluoro-4-(2-piperidin-4-ylethyl)phenoxy]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(CCC3CCNCC3)c(F)c2)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C31H34FN3O4S/c1-3-40(37,38)34-23-11-13-30(27(18-23)28-20-35(2)31(36)26-7-5-4-6-25(26)28)39-24-12-10-22(29(32)19-24)9-8-21-14-16-33-17-15-21/h4-7,10-13,18-21,33-34H,3,8-9,14-17H2,1-2H3
InChIKeyAIKCSKNDORTODH-UHFFFAOYSA-N
XLogP5.83
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-fluoro-4-(2-piperidin-4-ylethyl)phenoxy]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[3-fluoro-4-(2-piperidin-4-ylethyl)phenoxy]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide (CID 171082123) is N-[4-[3-fluoro-4-(2-piperidin-4-ylethyl)phenoxy]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[3-fluoro-4-(2-piperidin-4-ylethyl)phenoxy]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[3-fluoro-4-(2-piperidin-4-ylethyl)phenoxy]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Oc2ccc(CCC3CCNCC3)c(F)c2)c(-c2cn(C)c(=O)c3ccccc23)c1.
What is the InChIKey of N-[4-[3-fluoro-4-(2-piperidin-4-ylethyl)phenoxy]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide?
The InChIKey is AIKCSKNDORTODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O4S/c1-3-40(37,38)34-23-11-13-30(27(18-23)28-20-35(2)31(36)26-7-5-4-6-25(26)28)39-24-12-10-22(29(32)19-24)9-8-21-14-16-33-17-15-21/h4-7,10-13,18-21,33-34H,3,8-9,14-17H2,1-2H3.
What are the key properties of N-[4-[3-fluoro-4-(2-piperidin-4-ylethyl)phenoxy]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide?
N-[4-[3-fluoro-4-(2-piperidin-4-ylethyl)phenoxy]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide has a molecular weight of 563.70 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-fluoro-4-(2-piperidin-4-ylethyl)phenoxy]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 171082123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).