N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(phenoxymethyl)benzamide

C23H27NO5S — CID 41029881

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(phenoxymethyl)benzamide
SMILESO=C(c1ccccc1COc1ccccc1)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H27NO5S/c25-23(22-11-5-4-7-18(22)16-29-20-8-2-1-3-9-20)24(15-21-10-6-13-28-21)19-12-14-30(26,27)17-19/h1-5,7-9,11,19,21H,6,10,12-17H2/t19-,21-/m0/s1
InChIKeyHYFRUUUJFRFQBP-FPOVZHCZSA-N
MW429.54 g/mol
LogP3.07
Rot. Bonds7

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(phenoxymethyl)benzamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(phenoxymethyl)benzamide (PubChem CID 41029881) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(phenoxymethyl)benzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(phenoxymethyl)benzamide
PubChem CID41029881
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(phenoxymethyl)benzamide
SMILESO=C(c1ccccc1COc1ccccc1)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H27NO5S/c25-23(22-11-5-4-7-18(22)16-29-20-8-2-1-3-9-20)24(15-21-10-6-13-28-21)19-12-14-30(26,27)17-19/h1-5,7-9,11,19,21H,6,10,12-17H2/t19-,21-/m0/s1
InChIKeyHYFRUUUJFRFQBP-FPOVZHCZSA-N
XLogP3.07
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-4-phenoxybenzamide
CID 8019925
2-(4-benzoylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 26918260
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-[[(2S)-oxolan-2-yl]methyl]-4-propan-2-yloxybenzamide
CID 52533672
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
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylimidazole-4-carboxamide
CID 9363439
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8680739
N-(1,1-dioxothiolan-3-yl)-2-[ethyl-[(2-methylphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 55648628
(3S)-N-[(2-chlorophenyl)methyl]-1,1-dioxo-N-[[(2R)-oxolan-2-yl]methyl]thiolan-3-amine
CID 124777743
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-[[(2S)-oxolan-2-yl]methyl]-2-(phenoxymethyl)benzamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(phenoxymethyl)benzamide (CID 41029881) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(phenoxymethyl)benzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(phenoxymethyl)benzamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(phenoxymethyl)benzamide is O=C(c1ccccc1COc1ccccc1)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(phenoxymethyl)benzamide?
The InChIKey is HYFRUUUJFRFQBP-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H27NO5S/c25-23(22-11-5-4-7-18(22)16-29-20-8-2-1-3-9-20)24(15-21-10-6-13-28-21)19-12-14-30(26,27)17-19/h1-5,7-9,11,19,21H,6,10,12-17H2/t19-,21-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(phenoxymethyl)benzamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(phenoxymethyl)benzamide has a molecular weight of 429.54 g/mol, XLogP of 3.07, 7 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-[[(2S)-oxolan-2-yl]methyl]-2-(phenoxymethyl)benzamide is sourced from PubChem (CID 41029881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).