4-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]benzonitrile

C17H18N2O3S — CID 42919726

IUPAC4-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CN(Cc2ccco2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H18N2O3S/c18-10-14-3-5-15(6-4-14)11-19(12-17-2-1-8-22-17)16-7-9-23(20,21)13-16/h1-6,8,16H,7,9,11-13H2
InChIKeyGTSJLVVZICTEFE-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.34
Rot. Bonds5

About 4-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]benzonitrile

4-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]benzonitrile (PubChem CID 42919726) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]benzonitrile
PubChem CID42919726
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name4-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CN(Cc2ccco2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H18N2O3S/c18-10-14-3-5-15(6-4-14)11-19(12-17-2-1-8-22-17)16-7-9-23(20,21)13-16/h1-6,8,16H,7,9,11-13H2
InChIKeyGTSJLVVZICTEFE-UHFFFAOYSA-N
XLogP2.34
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzonitrile
CID 43410411
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)formamide
CID 99976891
N-(furan-2-ylmethyl)-1,1-dioxo-N-(quinolin-8-ylmethyl)thiolan-3-amine
CID 18154589
N-cyclopentyl-2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]acetamide
CID 38370943
2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-N-(methylcarbamoyl)acetamide
CID 94016788
(3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 129370823
(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 124765204
2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-N-(4-fluorophenyl)acetamide
CID 25479249
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)benzamide
CID 7546676
2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]-N-(1-phenylethyl)acetamide
CID 18142864
4-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]pyridine-2-carbonitrile
CID 63886159
N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide
CID 102565822

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]benzonitrile (CID 42919726) is 4-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]benzonitrile is N#Cc1ccc(CN(Cc2ccco2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]benzonitrile?
The InChIKey is GTSJLVVZICTEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c18-10-14-3-5-15(6-4-14)11-19(12-17-2-1-8-22-17)16-7-9-23(20,21)13-16/h1-6,8,16H,7,9,11-13H2.
What are the key properties of 4-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]benzonitrile?
4-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]benzonitrile has a molecular weight of 330.41 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]benzonitrile is sourced from PubChem (CID 42919726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).