(3S)-1'-[(3-chlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane

C22H24ClNO3S — CID 158547597

IUPAC(3S)-1'-[(3-chlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane
SMILESO=C(CO)c1ccc2c(c1)C[C@@]1(CC2)CCN(Cc2cccc(Cl)c2)C1=O.S
InChIInChI=1S/C22H22ClNO3.H2S/c23-19-3-1-2-15(10-19)13-24-9-8-22(21(24)27)7-6-16-4-5-17(20(26)14-25)11-18(16)12-22;/h1-5,10-11,25H,6-9,12-14H2;1H2/t22-;/m1./s1
InChIKeyHPHUGODEFZBXFS-VZYDHVRKSA-N
MW417.96 g/mol
LogP3.54
Rot. Bonds4

About (3S)-1'-[(3-chlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane

(3S)-1'-[(3-chlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane (PubChem CID 158547597) has the molecular formula C22H24ClNO3S and a molecular weight of 417.96 g/mol. Its IUPAC name is (3S)-1'-[(3-chlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane.

Molecular Properties

Compound Name(3S)-1'-[(3-chlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane
PubChem CID158547597
Molecular FormulaC22H24ClNO3S
Molecular Weight417.96 g/mol
Exact Mass417.12
IUPAC Name(3S)-1'-[(3-chlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane
SMILESO=C(CO)c1ccc2c(c1)C[C@@]1(CC2)CCN(Cc2cccc(Cl)c2)C1=O.S
InChIInChI=1S/C22H22ClNO3.H2S/c23-19-3-1-2-15(10-19)13-24-9-8-22(21(24)27)7-6-16-4-5-17(20(26)14-25)11-18(16)12-22;/h1-5,10-11,25H,6-9,12-14H2;1H2/t22-;/m1./s1
InChIKeyHPHUGODEFZBXFS-VZYDHVRKSA-N
XLogP3.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1'-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane
CID 162011094
1'-[(3,4-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one
CID 158554474
(7R)-1'-benzyl-N-hydroxy-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxamide
CID 122619527
(7S)-1'-[(4-chlorophenyl)methyl]-N-hydroxy-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxamide
CID 122619551
1'-[(4-chlorophenyl)methyl]-N-hydroxy-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxamide
CID 122619692
6-(2-hydroxyacetyl)-1'-phenylspiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one
CID 157292109
(7R)-1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylic acid
CID 122619625
(7R)-1'-[(4-fluorophenyl)methyl]-N-hydroxy-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxamide
CID 122619586
N-hydroxy-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide
CID 140747792
(6R)-1'-[(2,6-dichlorophenyl)methyl]-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide
CID 122616521
(6S)-1'-[(2-chlorophenyl)methyl]-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide;sulfane
CID 160793557
(7S)-1'-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-hydroxy-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxamide
CID 122619730

Frequently Asked Questions

What is the IUPAC name of (3S)-1'-[(3-chlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane?
The IUPAC name of (3S)-1'-[(3-chlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane (CID 158547597) is (3S)-1'-[(3-chlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane.
What is the SMILES notation for (3S)-1'-[(3-chlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane?
The canonical SMILES for (3S)-1'-[(3-chlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane is O=C(CO)c1ccc2c(c1)C[C@@]1(CC2)CCN(Cc2cccc(Cl)c2)C1=O.S.
What is the InChIKey of (3S)-1'-[(3-chlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane?
The InChIKey is HPHUGODEFZBXFS-VZYDHVRKSA-N. The full InChI is InChI=1S/C22H22ClNO3.H2S/c23-19-3-1-2-15(10-19)13-24-9-8-22(21(24)27)7-6-16-4-5-17(20(26)14-25)11-18(16)12-22;/h1-5,10-11,25H,6-9,12-14H2;1H2/t22-;/m1./s1.
What are the key properties of (3S)-1'-[(3-chlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane?
(3S)-1'-[(3-chlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane has a molecular weight of 417.96 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1'-[(3-chlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane is sourced from PubChem (CID 158547597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).