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

C22H23Cl2NO3S — CID 162011094

IUPAC(3S)-1'-[(2,6-dichlorophenyl)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(Cc2c(Cl)cccc2Cl)C1=O.S
InChIInChI=1S/C22H21Cl2NO3.H2S/c23-18-2-1-3-19(24)17(18)12-25-9-8-22(21(25)28)7-6-14-4-5-15(20(27)13-26)10-16(14)11-22;/h1-5,10,26H,6-9,11-13H2;1H2/t22-;/m1./s1
InChIKeyYTMDOLVASRCQAJ-VZYDHVRKSA-N
MW452.40 g/mol
LogP4.19
Rot. Bonds4

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

(3S)-1'-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane (PubChem CID 162011094) has the molecular formula C22H23Cl2NO3S and a molecular weight of 452.40 g/mol. Its IUPAC name is (3S)-1'-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane.

Molecular Properties

Compound Name(3S)-1'-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane
PubChem CID162011094
Molecular FormulaC22H23Cl2NO3S
Molecular Weight452.40 g/mol
Exact Mass451.08
IUPAC Name(3S)-1'-[(2,6-dichlorophenyl)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(Cc2c(Cl)cccc2Cl)C1=O.S
InChIInChI=1S/C22H21Cl2NO3.H2S/c23-18-2-1-3-19(24)17(18)12-25-9-8-22(21(25)28)7-6-14-4-5-15(20(27)13-26)10-16(14)11-22;/h1-5,10,26H,6-9,11-13H2;1H2/t22-;/m1./s1
InChIKeyYTMDOLVASRCQAJ-VZYDHVRKSA-N
XLogP4.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1'-[(3-chlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane
CID 158547597
1'-[(3,4-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one
CID 158554474
(6R)-1'-[(2,6-dichlorophenyl)methyl]-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide
CID 122616521
6-(2-hydroxyacetyl)-1'-phenylspiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one
CID 157292109
(6S)-1'-[(2-chlorophenyl)methyl]-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide;sulfane
CID 160793557
(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
(7R)-1'-[(4-fluorophenyl)methyl]-N-hydroxy-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxamide
CID 122619586
(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
(7R)-1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylic acid
CID 122619625
(7R)-N-hydroxy-2'-oxo-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxamide
CID 122619573

Frequently Asked Questions

What is the IUPAC name of (3S)-1'-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane?
The IUPAC name of (3S)-1'-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane (CID 162011094) is (3S)-1'-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane.
What is the SMILES notation for (3S)-1'-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane?
The canonical SMILES for (3S)-1'-[(2,6-dichlorophenyl)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(Cc2c(Cl)cccc2Cl)C1=O.S.
What is the InChIKey of (3S)-1'-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane?
The InChIKey is YTMDOLVASRCQAJ-VZYDHVRKSA-N. The full InChI is InChI=1S/C22H21Cl2NO3.H2S/c23-18-2-1-3-19(24)17(18)12-25-9-8-22(21(25)28)7-6-14-4-5-15(20(27)13-26)10-16(14)11-22;/h1-5,10,26H,6-9,11-13H2;1H2/t22-;/m1./s1.
What are the key properties of (3S)-1'-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane?
(3S)-1'-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane has a molecular weight of 452.40 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1'-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane is sourced from PubChem (CID 162011094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).