N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenoxybenzamide

C18H19NO4S — CID 7770326

IUPACN-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenoxybenzamide
SMILESC[C@]1(NC(=O)c2cccc(Oc3ccccc3)c2)CCS(=O)(=O)C1
InChIInChI=1S/C18H19NO4S/c1-18(10-11-24(21,22)13-18)19-17(20)14-6-5-9-16(12-14)23-15-7-3-2-4-8-15/h2-9,12H,10-11,13H2,1H3,(H,19,20)/t18-/m0/s1
InChIKeyVKYXJWHNTJZNHT-SFHVURJKSA-N
MW345.42 g/mol
LogP2.79
Rot. Bonds4

About N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenoxybenzamide

N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenoxybenzamide (PubChem CID 7770326) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenoxybenzamide.

Molecular Properties

Compound NameN-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenoxybenzamide
PubChem CID7770326
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC NameN-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenoxybenzamide
SMILESC[C@]1(NC(=O)c2cccc(Oc3ccccc3)c2)CCS(=O)(=O)C1
InChIInChI=1S/C18H19NO4S/c1-18(10-11-24(21,22)13-18)19-17(20)14-6-5-9-16(12-14)23-15-7-3-2-4-8-15/h2-9,12H,10-11,13H2,1H3,(H,19,20)/t18-/m0/s1
InChIKeyVKYXJWHNTJZNHT-SFHVURJKSA-N
XLogP2.79
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60718307
3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-dicarboxamide
CID 43057320
phenyl N-(3-methyl-1,1-dioxothiolan-3-yl)carbamate
CID 3814672
1-N,2-N-bis[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzene-1,2-dicarboxamide
CID 2362502
N-(3-methyl-1,1-dioxothiolan-3-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 51265482
4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716553
4-hydroxy-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 103951728
N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 24979011
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 25337299
N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-phenylbutanamide
CID 78789298
2-N,4-N-bis(3-methyl-1,1-dioxothiolan-3-yl)thiophene-2,4-dicarboxamide
CID 166181280
N-(3-methyl-1,1-dioxothiolan-3-yl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998184

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenoxybenzamide?
The IUPAC name of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenoxybenzamide (CID 7770326) is N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenoxybenzamide.
What is the SMILES notation for N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenoxybenzamide?
The canonical SMILES for N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenoxybenzamide is C[C@]1(NC(=O)c2cccc(Oc3ccccc3)c2)CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenoxybenzamide?
The InChIKey is VKYXJWHNTJZNHT-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-18(10-11-24(21,22)13-18)19-17(20)14-6-5-9-16(12-14)23-15-7-3-2-4-8-15/h2-9,12H,10-11,13H2,1H3,(H,19,20)/t18-/m0/s1.
What are the key properties of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenoxybenzamide?
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenoxybenzamide has a molecular weight of 345.42 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenoxybenzamide is sourced from PubChem (CID 7770326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).