N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide

C22H23NO4S2 — CID 29128932

IUPACN-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESO=C(C1=C(c2ccccc2)SCCO1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H23NO4S2/c24-22(20-21(28-13-12-27-20)18-9-5-2-6-10-18)23(15-17-7-3-1-4-8-17)19-11-14-29(25,26)16-19/h1-10,19H,11-16H2/t19-/m1/s1
InChIKeyQWKLWKXKKLYQEK-LJQANCHMSA-N
MW429.56 g/mol
LogP3.33
Rot. Bonds5

About N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide

N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 29128932) has the molecular formula C22H23NO4S2 and a molecular weight of 429.56 g/mol. Its IUPAC name is N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID29128932
Molecular FormulaC22H23NO4S2
Molecular Weight429.56 g/mol
Exact Mass429.11
IUPAC NameN-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESO=C(C1=C(c2ccccc2)SCCO1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H23NO4S2/c24-22(20-21(28-13-12-27-20)18-9-5-2-6-10-18)23(15-17-7-3-1-4-8-17)19-11-14-29(25,26)16-19/h1-10,19H,11-16H2/t19-/m1/s1
InChIKeyQWKLWKXKKLYQEK-LJQANCHMSA-N
XLogP3.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 42651857
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 29133222
N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 42651822
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
N-benzyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide
CID 665750
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
CID 40561453
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 42279888
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 94824957
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylfuran-3-carboxamide
CID 8833901
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7588591
N-benzyl-3,4-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 8781845
N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 42279896

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 29128932) is N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide is O=C(C1=C(c2ccccc2)SCCO1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is QWKLWKXKKLYQEK-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23NO4S2/c24-22(20-21(28-13-12-27-20)18-9-5-2-6-10-18)23(15-17-7-3-1-4-8-17)19-11-14-29(25,26)16-19/h1-10,19H,11-16H2/t19-/m1/s1.
What are the key properties of N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 429.56 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 29128932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).