(6S)-1'-[(2-chlorophenyl)methyl]-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide;sulfane

C21H23ClN2O3S — CID 160793557

IUPAC(6S)-1'-[(2-chlorophenyl)methyl]-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide;sulfane
SMILESO=C(NO)c1ccc2c(c1)CC[C@@]1(CCN(Cc3ccccc3Cl)C1=O)C2.S
InChIInChI=1S/C21H21ClN2O3.H2S/c22-18-4-2-1-3-17(18)13-24-10-9-21(20(24)26)8-7-14-11-15(19(25)23-27)5-6-16(14)12-21;/h1-6,11,27H,7-10,12-13H2,(H,23,25);1H2/t21-;/m1./s1
InChIKeySCDIBNZYVQOBFT-ZMBIFBSDSA-N
MW418.95 g/mol
LogP3.48
Rot. Bonds3

About (6S)-1'-[(2-chlorophenyl)methyl]-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide;sulfane

(6S)-1'-[(2-chlorophenyl)methyl]-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide;sulfane (PubChem CID 160793557) has the molecular formula C21H23ClN2O3S and a molecular weight of 418.95 g/mol. Its IUPAC name is (6S)-1'-[(2-chlorophenyl)methyl]-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide;sulfane.

Molecular Properties

Compound Name(6S)-1'-[(2-chlorophenyl)methyl]-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide;sulfane
PubChem CID160793557
Molecular FormulaC21H23ClN2O3S
Molecular Weight418.95 g/mol
Exact Mass418.11
IUPAC Name(6S)-1'-[(2-chlorophenyl)methyl]-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide;sulfane
SMILESO=C(NO)c1ccc2c(c1)CC[C@@]1(CCN(Cc3ccccc3Cl)C1=O)C2.S
InChIInChI=1S/C21H21ClN2O3.H2S/c22-18-4-2-1-3-17(18)13-24-10-9-21(20(24)26)8-7-14-11-15(19(25)23-27)5-6-16(14)12-21;/h1-6,11,27H,7-10,12-13H2,(H,23,25);1H2/t21-;/m1./s1
InChIKeySCDIBNZYVQOBFT-ZMBIFBSDSA-N
XLogP3.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6R)-1'-[(2,6-dichlorophenyl)methyl]-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide
CID 122616521
(6R)-N-hydroxy-2'-oxo-1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide
CID 122616545
(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)-N-hydroxy-2'-oxo-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxamide
CID 122619573
N-hydroxy-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide
CID 140747792
(7R)-1'-[(4-fluorophenyl)methyl]-N-hydroxy-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxamide
CID 122619586
(6R)-1'-but-2-ynyl-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide
CID 122616387
(2R)-1'-ethyl-N-hydroxy-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-5-carboxamide
CID 138707575
(6S)-N-hydroxy-1'-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide
CID 122616489
(3S)-1'-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane
CID 162011094

Frequently Asked Questions

What is the IUPAC name of (6S)-1'-[(2-chlorophenyl)methyl]-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide;sulfane?
The IUPAC name of (6S)-1'-[(2-chlorophenyl)methyl]-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide;sulfane (CID 160793557) is (6S)-1'-[(2-chlorophenyl)methyl]-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide;sulfane.
What is the SMILES notation for (6S)-1'-[(2-chlorophenyl)methyl]-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide;sulfane?
The canonical SMILES for (6S)-1'-[(2-chlorophenyl)methyl]-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide;sulfane is O=C(NO)c1ccc2c(c1)CC[C@@]1(CCN(Cc3ccccc3Cl)C1=O)C2.S.
What is the InChIKey of (6S)-1'-[(2-chlorophenyl)methyl]-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide;sulfane?
The InChIKey is SCDIBNZYVQOBFT-ZMBIFBSDSA-N. The full InChI is InChI=1S/C21H21ClN2O3.H2S/c22-18-4-2-1-3-17(18)13-24-10-9-21(20(24)26)8-7-14-11-15(19(25)23-27)5-6-16(14)12-21;/h1-6,11,27H,7-10,12-13H2,(H,23,25);1H2/t21-;/m1./s1.
What are the key properties of (6S)-1'-[(2-chlorophenyl)methyl]-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide;sulfane?
(6S)-1'-[(2-chlorophenyl)methyl]-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide;sulfane has a molecular weight of 418.95 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1'-[(2-chlorophenyl)methyl]-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide;sulfane is sourced from PubChem (CID 160793557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).