2-naphthalen-2-yl-1-[(1R)-2-[4-(piperidin-4-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone

C27H29NO3S — CID 160700648

IUPAC2-naphthalen-2-yl-1-[(1R)-2-[4-(piperidin-4-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone
SMILESO=C(Cc1ccc2ccccc2c1)[C@@H]1CC1c1ccc(S(=O)(=O)CC2CCNCC2)cc1
InChIInChI=1S/C27H29NO3S/c29-27(16-20-5-6-21-3-1-2-4-23(21)15-20)26-17-25(26)22-7-9-24(10-8-22)32(30,31)18-19-11-13-28-14-12-19/h1-10,15,19,25-26,28H,11-14,16-18H2/t25?,26-/m1/s1
InChIKeyJMYXDBADBSSSKA-FXDYGKIASA-N
MW447.60 g/mol
LogP4.53
Rot. Bonds7

About 2-naphthalen-2-yl-1-[(1R)-2-[4-(piperidin-4-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone

2-naphthalen-2-yl-1-[(1R)-2-[4-(piperidin-4-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone (PubChem CID 160700648) has the molecular formula C27H29NO3S and a molecular weight of 447.60 g/mol. Its IUPAC name is 2-naphthalen-2-yl-1-[(1R)-2-[4-(piperidin-4-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone.

Molecular Properties

Compound Name2-naphthalen-2-yl-1-[(1R)-2-[4-(piperidin-4-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone
PubChem CID160700648
Molecular FormulaC27H29NO3S
Molecular Weight447.60 g/mol
Exact Mass447.19
IUPAC Name2-naphthalen-2-yl-1-[(1R)-2-[4-(piperidin-4-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone
SMILESO=C(Cc1ccc2ccccc2c1)[C@@H]1CC1c1ccc(S(=O)(=O)CC2CCNCC2)cc1
InChIInChI=1S/C27H29NO3S/c29-27(16-20-5-6-21-3-1-2-4-23(21)15-20)26-17-25(26)22-7-9-24(10-8-22)32(30,31)18-19-11-13-28-14-12-19/h1-10,15,19,25-26,28H,11-14,16-18H2/t25?,26-/m1/s1
InChIKeyJMYXDBADBSSSKA-FXDYGKIASA-N
XLogP4.53
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-yl-1-[(1R)-2-[4-(piperidin-4-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone?
The IUPAC name of 2-naphthalen-2-yl-1-[(1R)-2-[4-(piperidin-4-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone (CID 160700648) is 2-naphthalen-2-yl-1-[(1R)-2-[4-(piperidin-4-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone.
What is the SMILES notation for 2-naphthalen-2-yl-1-[(1R)-2-[4-(piperidin-4-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone?
The canonical SMILES for 2-naphthalen-2-yl-1-[(1R)-2-[4-(piperidin-4-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone is O=C(Cc1ccc2ccccc2c1)[C@@H]1CC1c1ccc(S(=O)(=O)CC2CCNCC2)cc1.
What is the InChIKey of 2-naphthalen-2-yl-1-[(1R)-2-[4-(piperidin-4-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone?
The InChIKey is JMYXDBADBSSSKA-FXDYGKIASA-N. The full InChI is InChI=1S/C27H29NO3S/c29-27(16-20-5-6-21-3-1-2-4-23(21)15-20)26-17-25(26)22-7-9-24(10-8-22)32(30,31)18-19-11-13-28-14-12-19/h1-10,15,19,25-26,28H,11-14,16-18H2/t25?,26-/m1/s1.
What are the key properties of 2-naphthalen-2-yl-1-[(1R)-2-[4-(piperidin-4-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone?
2-naphthalen-2-yl-1-[(1R)-2-[4-(piperidin-4-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone has a molecular weight of 447.60 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-2-yl-1-[(1R)-2-[4-(piperidin-4-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone is sourced from PubChem (CID 160700648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).