3-[(2-cyanophenyl)methoxy]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide

C20H20N2O4S — CID 60571650

IUPAC3-[(2-cyanophenyl)methoxy]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
SMILESN#Cc1ccccc1COc1cccc(C(=O)NCC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C20H20N2O4S/c21-11-17-4-1-2-5-18(17)13-26-19-7-3-6-16(10-19)20(23)22-12-15-8-9-27(24,25)14-15/h1-7,10,15H,8-9,12-14H2,(H,22,23)
InChIKeyFBDYCWOKFAPYIN-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.30
Rot. Bonds6

About 3-[(2-cyanophenyl)methoxy]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide

3-[(2-cyanophenyl)methoxy]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide (PubChem CID 60571650) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 3-[(2-cyanophenyl)methoxy]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[(2-cyanophenyl)methoxy]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
PubChem CID60571650
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name3-[(2-cyanophenyl)methoxy]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
SMILESN#Cc1ccccc1COc1cccc(C(=O)NCC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C20H20N2O4S/c21-11-17-4-1-2-5-18(17)13-26-19-7-3-6-16(10-19)20(23)22-12-15-8-9-27(24,25)14-15/h1-7,10,15H,8-9,12-14H2,(H,22,23)
InChIKeyFBDYCWOKFAPYIN-UHFFFAOYSA-N
XLogP2.30
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide
CID 62131621
3-[(2-cyanophenyl)methoxy]-N-prop-2-ynylbenzamide
CID 47070755
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156867
3-[(2-cyanophenyl)methoxy]-N-[3-(4-hydroxyphenyl)propyl]benzamide
CID 86972910
3-[(2-cyanophenyl)methoxy]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzamide
CID 86832339
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-(methoxymethyl)benzamide
CID 94021918
1-(2-cyanophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]methanesulfonamide
CID 60734497
N-(2-chlorophenyl)-3-[(2-cyanophenyl)methoxy]benzamide
CID 52738882
3-[(2-cyanophenyl)methoxy]-N-(4-methylphenyl)benzamide
CID 52738677
N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylmethoxypyridine-4-carboxamide
CID 60566835
N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-carboxamide
CID 47156864
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenoxybenzohydrazide
CID 8938684

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyanophenyl)methoxy]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide?
The IUPAC name of 3-[(2-cyanophenyl)methoxy]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide (CID 60571650) is 3-[(2-cyanophenyl)methoxy]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide.
What is the SMILES notation for 3-[(2-cyanophenyl)methoxy]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide?
The canonical SMILES for 3-[(2-cyanophenyl)methoxy]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide is N#Cc1ccccc1COc1cccc(C(=O)NCC2CCS(=O)(=O)C2)c1.
What is the InChIKey of 3-[(2-cyanophenyl)methoxy]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide?
The InChIKey is FBDYCWOKFAPYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c21-11-17-4-1-2-5-18(17)13-26-19-7-3-6-16(10-19)20(23)22-12-15-8-9-27(24,25)14-15/h1-7,10,15H,8-9,12-14H2,(H,22,23).
What are the key properties of 3-[(2-cyanophenyl)methoxy]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide?
3-[(2-cyanophenyl)methoxy]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide has a molecular weight of 384.46 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyanophenyl)methoxy]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide is sourced from PubChem (CID 60571650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).