1-(1'-cyclohexylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)-2-hydroxyethanone

C21H29NO4S — CID 147115987

IUPAC1-(1'-cyclohexylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)-2-hydroxyethanone
SMILESO=C(CO)c1ccc2c(c1)CC1(CC2)CCN(S(=O)(=O)C2CCCCC2)C1
InChIInChI=1S/C21H29NO4S/c23-14-20(24)17-7-6-16-8-9-21(13-18(16)12-17)10-11-22(15-21)27(25,26)19-4-2-1-3-5-19/h6-7,12,19,23H,1-5,8-11,13-15H2
InChIKeyBNKPEWUFAPPSHV-UHFFFAOYSA-N
MW391.53 g/mol
LogP2.70
Rot. Bonds4

About 1-(1'-cyclohexylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)-2-hydroxyethanone

1-(1'-cyclohexylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)-2-hydroxyethanone (PubChem CID 147115987) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is 1-(1'-cyclohexylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)-2-hydroxyethanone.

Molecular Properties

Compound Name1-(1'-cyclohexylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)-2-hydroxyethanone
PubChem CID147115987
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC Name1-(1'-cyclohexylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)-2-hydroxyethanone
SMILESO=C(CO)c1ccc2c(c1)CC1(CC2)CCN(S(=O)(=O)C2CCCCC2)C1
InChIInChI=1S/C21H29NO4S/c23-14-20(24)17-7-6-16-8-9-21(13-18(16)12-17)10-11-22(15-21)27(25,26)19-4-2-1-3-5-19/h6-7,12,19,23H,1-5,8-11,13-15H2
InChIKeyBNKPEWUFAPPSHV-UHFFFAOYSA-N
XLogP2.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1'-cyclohexylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)-2-hydroxyethanone?
The IUPAC name of 1-(1'-cyclohexylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)-2-hydroxyethanone (CID 147115987) is 1-(1'-cyclohexylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)-2-hydroxyethanone.
What is the SMILES notation for 1-(1'-cyclohexylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)-2-hydroxyethanone?
The canonical SMILES for 1-(1'-cyclohexylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)-2-hydroxyethanone is O=C(CO)c1ccc2c(c1)CC1(CC2)CCN(S(=O)(=O)C2CCCCC2)C1.
What is the InChIKey of 1-(1'-cyclohexylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)-2-hydroxyethanone?
The InChIKey is BNKPEWUFAPPSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4S/c23-14-20(24)17-7-6-16-8-9-21(13-18(16)12-17)10-11-22(15-21)27(25,26)19-4-2-1-3-5-19/h6-7,12,19,23H,1-5,8-11,13-15H2.
What are the key properties of 1-(1'-cyclohexylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)-2-hydroxyethanone?
1-(1'-cyclohexylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)-2-hydroxyethanone has a molecular weight of 391.53 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1'-cyclohexylsulfonylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl)-2-hydroxyethanone is sourced from PubChem (CID 147115987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).