N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-4-phenoxybenzamide

C22H25NO5S — CID 8019925

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-4-phenoxybenzamide
SMILESO=C(c1ccc(Oc2ccccc2)cc1)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H25NO5S/c24-22(17-8-10-20(11-9-17)28-19-5-2-1-3-6-19)23(15-21-7-4-13-27-21)18-12-14-29(25,26)16-18/h1-3,5-6,8-11,18,21H,4,7,12-16H2/t18-,21+/m0/s1
InChIKeyAXFDERWCVZKNKU-GHTZIAJQSA-N
MW415.51 g/mol
LogP3.29
Rot. Bonds6

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-4-phenoxybenzamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-4-phenoxybenzamide (PubChem CID 8019925) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-4-phenoxybenzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-4-phenoxybenzamide
PubChem CID8019925
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-4-phenoxybenzamide
SMILESO=C(c1ccc(Oc2ccccc2)cc1)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H25NO5S/c24-22(17-8-10-20(11-9-17)28-19-5-2-1-3-6-19)23(15-21-7-4-13-27-21)18-12-14-29(25,26)16-18/h1-3,5-6,8-11,18,21H,4,7,12-16H2/t18-,21+/m0/s1
InChIKeyAXFDERWCVZKNKU-GHTZIAJQSA-N
XLogP3.29
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-4-propan-2-yloxybenzamide
CID 52533672
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(phenoxymethyl)benzamide
CID 41029881
2-(4-benzoylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 26918260
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-phenoxybenzamide
CID 78819601
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 9449873
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 9449872
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylimidazole-4-carboxamide
CID 9363439
4-[(4-chlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 17392053
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2-phenylphenoxy)acetamide
CID 41312184
2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-N-phenylacetamide
CID 164663511
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8680739
2-[cyclohexyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55409966

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-4-phenoxybenzamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-4-phenoxybenzamide (CID 8019925) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-4-phenoxybenzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-4-phenoxybenzamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-4-phenoxybenzamide is O=C(c1ccc(Oc2ccccc2)cc1)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-4-phenoxybenzamide?
The InChIKey is AXFDERWCVZKNKU-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H25NO5S/c24-22(17-8-10-20(11-9-17)28-19-5-2-1-3-6-19)23(15-21-7-4-13-27-21)18-12-14-29(25,26)16-18/h1-3,5-6,8-11,18,21H,4,7,12-16H2/t18-,21+/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-4-phenoxybenzamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-4-phenoxybenzamide has a molecular weight of 415.51 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-4-phenoxybenzamide is sourced from PubChem (CID 8019925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).