4-bromo-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide

C20H22BrNO4S — CID 19244185

IUPAC4-bromo-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide
SMILESCC1CC1c1ccc(CN(C(=O)c2ccc(Br)cc2)C2CCS(=O)(=O)C2)o1
InChIInChI=1S/C20H22BrNO4S/c1-13-10-18(13)19-7-6-17(26-19)11-22(16-8-9-27(24,25)12-16)20(23)14-2-4-15(21)5-3-14/h2-7,13,16,18H,8-12H2,1H3
InChIKeyOMTXFVWWBXUKOZ-UHFFFAOYSA-N
MW452.37 g/mol
LogP3.99
Rot. Bonds5

About 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide

4-bromo-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide (PubChem CID 19244185) has the molecular formula C20H22BrNO4S and a molecular weight of 452.37 g/mol. Its IUPAC name is 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide
PubChem CID19244185
Molecular FormulaC20H22BrNO4S
Molecular Weight452.37 g/mol
Exact Mass451.05
IUPAC Name4-bromo-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide
SMILESCC1CC1c1ccc(CN(C(=O)c2ccc(Br)cc2)C2CCS(=O)(=O)C2)o1
InChIInChI=1S/C20H22BrNO4S/c1-13-10-18(13)19-7-6-17(26-19)11-22(16-8-9-27(24,25)12-16)20(23)14-2-4-15(21)5-3-14/h2-7,13,16,18H,8-12H2,1H3
InChIKeyOMTXFVWWBXUKOZ-UHFFFAOYSA-N
XLogP3.99
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide
CID 19244218
N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-4-pentoxybenzamide
CID 19244219
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide
CID 19244305
N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]butanamide
CID 19244271
4-bromo-N-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide
CID 60697653
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 19244279
N-[(5-bromofuran-2-yl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 42278413
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
CID 7259739
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenoxy)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]acetamide
CID 19244212
(E)-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]prop-2-enamide
CID 19244287
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 9498511
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 7388981

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide?
The IUPAC name of 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide (CID 19244185) is 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide?
The canonical SMILES for 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide is CC1CC1c1ccc(CN(C(=O)c2ccc(Br)cc2)C2CCS(=O)(=O)C2)o1.
What is the InChIKey of 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide?
The InChIKey is OMTXFVWWBXUKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO4S/c1-13-10-18(13)19-7-6-17(26-19)11-22(16-8-9-27(24,25)12-16)20(23)14-2-4-15(21)5-3-14/h2-7,13,16,18H,8-12H2,1H3.
What are the key properties of 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide?
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide has a molecular weight of 452.37 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide is sourced from PubChem (CID 19244185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).