1-N-(2,4-difluorophenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide

C16H18F2N2O4S — CID 108978102

IUPAC1-N-(2,4-difluorophenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
SMILESCN(C(=O)C1(C(=O)Nc2ccc(F)cc2F)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H18F2N2O4S/c1-20(11-4-7-25(23,24)9-11)15(22)16(5-6-16)14(21)19-13-3-2-10(17)8-12(13)18/h2-3,8,11H,4-7,9H2,1H3,(H,19,21)
InChIKeyMNVCSSSIOPGUJP-UHFFFAOYSA-N
MW372.39 g/mol
LogP1.33
Rot. Bonds4

About 1-N-(2,4-difluorophenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide

1-N-(2,4-difluorophenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide (PubChem CID 108978102) has the molecular formula C16H18F2N2O4S and a molecular weight of 372.39 g/mol. Its IUPAC name is 1-N-(2,4-difluorophenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-(2,4-difluorophenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
PubChem CID108978102
Molecular FormulaC16H18F2N2O4S
Molecular Weight372.39 g/mol
Exact Mass372.10
IUPAC Name1-N-(2,4-difluorophenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
SMILESCN(C(=O)C1(C(=O)Nc2ccc(F)cc2F)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H18F2N2O4S/c1-20(11-4-7-25(23,24)9-11)15(22)16(5-6-16)14(21)19-13-3-2-10(17)8-12(13)18/h2-3,8,11H,4-7,9H2,1H3,(H,19,21)
InChIKeyMNVCSSSIOPGUJP-UHFFFAOYSA-N
XLogP1.33
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 47108063
1-N-(3-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108978073
1-N-(4-acetylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108978091
1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-quinolin-8-ylcyclopropane-1,1-dicarboxamide
CID 108978101
1-N-(2,4-difluorophenyl)-1-N',1-N'-dipropylcyclopropane-1,1-dicarboxamide
CID 108980321
1-N-(2,4-difluorophenyl)-1-N'-methyl-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 108981020
1-N-cycloheptyl-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108978034
1-N'-(2,4-difluorophenyl)cyclopropane-1,1-dicarboxamide
CID 175093639
1-N-(5-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide
CID 108978612
6-(2,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide
CID 109372579
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)cyclopropane-1-carboxamide
CID 113198221
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2,3,4-trifluorophenyl)oxamide
CID 108527127

Frequently Asked Questions

What is the IUPAC name of 1-N-(2,4-difluorophenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-(2,4-difluorophenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide (CID 108978102) is 1-N-(2,4-difluorophenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-(2,4-difluorophenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-(2,4-difluorophenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide is CN(C(=O)C1(C(=O)Nc2ccc(F)cc2F)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-N-(2,4-difluorophenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide?
The InChIKey is MNVCSSSIOPGUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O4S/c1-20(11-4-7-25(23,24)9-11)15(22)16(5-6-16)14(21)19-13-3-2-10(17)8-12(13)18/h2-3,8,11H,4-7,9H2,1H3,(H,19,21).
What are the key properties of 1-N-(2,4-difluorophenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide?
1-N-(2,4-difluorophenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide has a molecular weight of 372.39 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,4-difluorophenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108978102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).