3-chloro-N-[(3S,4R)-3-hydroxy-6-isocyano-1',1'-dioxospiro[3,4-dihydrochromene-2,4'-thiane]-4-yl]benzamide

C21H19ClN2O5S — CID 59514725

IUPAC3-chloro-N-[(3S,4R)-3-hydroxy-6-isocyano-1',1'-dioxospiro[3,4-dihydrochromene-2,4'-thiane]-4-yl]benzamide
SMILES[C-]#[N+]c1ccc2c(c1)[C@@H](NC(=O)c1cccc(Cl)c1)[C@H](O)C1(CCS(=O)(=O)CC1)O2
InChIInChI=1S/C21H19ClN2O5S/c1-23-15-5-6-17-16(12-15)18(24-20(26)13-3-2-4-14(22)11-13)19(25)21(29-17)7-9-30(27,28)10-8-21/h2-6,11-12,18-19,25H,7-10H2,(H,24,26)/t18-,19+/m1/s1
InChIKeyBUDWFSIBHSZDKX-MOPGFXCFSA-N
MW446.91 g/mol
LogP3.06
Rot. Bonds2

About 3-chloro-N-[(3S,4R)-3-hydroxy-6-isocyano-1',1'-dioxospiro[3,4-dihydrochromene-2,4'-thiane]-4-yl]benzamide

3-chloro-N-[(3S,4R)-3-hydroxy-6-isocyano-1',1'-dioxospiro[3,4-dihydrochromene-2,4'-thiane]-4-yl]benzamide (PubChem CID 59514725) has the molecular formula C21H19ClN2O5S and a molecular weight of 446.91 g/mol. Its IUPAC name is 3-chloro-N-[(3S,4R)-3-hydroxy-6-isocyano-1',1'-dioxospiro[3,4-dihydrochromene-2,4'-thiane]-4-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(3S,4R)-3-hydroxy-6-isocyano-1',1'-dioxospiro[3,4-dihydrochromene-2,4'-thiane]-4-yl]benzamide
PubChem CID59514725
Molecular FormulaC21H19ClN2O5S
Molecular Weight446.91 g/mol
Exact Mass446.07
IUPAC Name3-chloro-N-[(3S,4R)-3-hydroxy-6-isocyano-1',1'-dioxospiro[3,4-dihydrochromene-2,4'-thiane]-4-yl]benzamide
SMILES[C-]#[N+]c1ccc2c(c1)[C@@H](NC(=O)c1cccc(Cl)c1)[C@H](O)C1(CCS(=O)(=O)CC1)O2
InChIInChI=1S/C21H19ClN2O5S/c1-23-15-5-6-17-16(12-15)18(24-20(26)13-3-2-4-14(22)11-13)19(25)21(29-17)7-9-30(27,28)10-8-21/h2-6,11-12,18-19,25H,7-10H2,(H,24,26)/t18-,19+/m1/s1
InChIKeyBUDWFSIBHSZDKX-MOPGFXCFSA-N
XLogP3.06
TPSA97.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-[(3S,4R)-8-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chlorobenzamide
CID 70283893
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712
[(3R,4S)-6-acetyl-4-[(3-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197955
sodium [(3R,4S)-6-acetyl-4-[(3-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate
CID 162309058
3-chloro-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)benzamide
CID 132651440
N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide
CID 54520683
3-chloro-N-[4-(hydroxymethyl)-2-oxooxolan-3-yl]benzamide
CID 71440129
3-chloro-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
CID 99994456
3-chloro-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 18164397
3-chloro-N-(2,4,5-trichlorophenyl)benzamide
CID 854431
3-chloro-N-(3-methylcyclopentyl)benzamide
CID 114549458
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156867

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3S,4R)-3-hydroxy-6-isocyano-1',1'-dioxospiro[3,4-dihydrochromene-2,4'-thiane]-4-yl]benzamide?
The IUPAC name of 3-chloro-N-[(3S,4R)-3-hydroxy-6-isocyano-1',1'-dioxospiro[3,4-dihydrochromene-2,4'-thiane]-4-yl]benzamide (CID 59514725) is 3-chloro-N-[(3S,4R)-3-hydroxy-6-isocyano-1',1'-dioxospiro[3,4-dihydrochromene-2,4'-thiane]-4-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[(3S,4R)-3-hydroxy-6-isocyano-1',1'-dioxospiro[3,4-dihydrochromene-2,4'-thiane]-4-yl]benzamide?
The canonical SMILES for 3-chloro-N-[(3S,4R)-3-hydroxy-6-isocyano-1',1'-dioxospiro[3,4-dihydrochromene-2,4'-thiane]-4-yl]benzamide is [C-]#[N+]c1ccc2c(c1)[C@@H](NC(=O)c1cccc(Cl)c1)[C@H](O)C1(CCS(=O)(=O)CC1)O2.
What is the InChIKey of 3-chloro-N-[(3S,4R)-3-hydroxy-6-isocyano-1',1'-dioxospiro[3,4-dihydrochromene-2,4'-thiane]-4-yl]benzamide?
The InChIKey is BUDWFSIBHSZDKX-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H19ClN2O5S/c1-23-15-5-6-17-16(12-15)18(24-20(26)13-3-2-4-14(22)11-13)19(25)21(29-17)7-9-30(27,28)10-8-21/h2-6,11-12,18-19,25H,7-10H2,(H,24,26)/t18-,19+/m1/s1.
What are the key properties of 3-chloro-N-[(3S,4R)-3-hydroxy-6-isocyano-1',1'-dioxospiro[3,4-dihydrochromene-2,4'-thiane]-4-yl]benzamide?
3-chloro-N-[(3S,4R)-3-hydroxy-6-isocyano-1',1'-dioxospiro[3,4-dihydrochromene-2,4'-thiane]-4-yl]benzamide has a molecular weight of 446.91 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3S,4R)-3-hydroxy-6-isocyano-1',1'-dioxospiro[3,4-dihydrochromene-2,4'-thiane]-4-yl]benzamide is sourced from PubChem (CID 59514725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).