1-N'-(4-fluorophenyl)-1-N-(4-sulfanyloxyphenyl)cyclopropane-1,1-dicarboxamide

C17H15FN2O3S — CID 144712460

IUPAC1-N'-(4-fluorophenyl)-1-N-(4-sulfanyloxyphenyl)cyclopropane-1,1-dicarboxamide
SMILESO=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(OS)cc2)CC1
InChIInChI=1S/C17H15FN2O3S/c18-11-1-3-12(4-2-11)19-15(21)17(9-10-17)16(22)20-13-5-7-14(23-24)8-6-13/h1-8,24H,9-10H2,(H,19,21)(H,20,22)
InChIKeyWMXZZZMWKBICFA-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.41
Rot. Bonds5

About 1-N'-(4-fluorophenyl)-1-N-(4-sulfanyloxyphenyl)cyclopropane-1,1-dicarboxamide

1-N'-(4-fluorophenyl)-1-N-(4-sulfanyloxyphenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 144712460) has the molecular formula C17H15FN2O3S and a molecular weight of 346.38 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-(4-sulfanyloxyphenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(4-fluorophenyl)-1-N-(4-sulfanyloxyphenyl)cyclopropane-1,1-dicarboxamide
PubChem CID144712460
Molecular FormulaC17H15FN2O3S
Molecular Weight346.38 g/mol
Exact Mass346.08
IUPAC Name1-N'-(4-fluorophenyl)-1-N-(4-sulfanyloxyphenyl)cyclopropane-1,1-dicarboxamide
SMILESO=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(OS)cc2)CC1
InChIInChI=1S/C17H15FN2O3S/c18-11-1-3-12(4-2-11)19-15(21)17(9-10-17)16(22)20-13-5-7-14(23-24)8-6-13/h1-8,24H,9-10H2,(H,19,21)(H,20,22)
InChIKeyWMXZZZMWKBICFA-UHFFFAOYSA-N
XLogP3.41
TPSA67.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-N,1-N'-bis(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;1-N,1-N'-diphenylcyclopropane-1,1-dicarboxamide;ethane
CID 159939709
1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 58987988
1-N'-(4-fluorophenyl)-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108982390
ethane;1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 142389923
N-(4-fluorophenyl)-1-propanoylcyclopropane-1-carboxamide
CID 165143774
1-N'-(4-fluorophenyl)-1-N-prop-2-enylcyclopropane-1,1-dicarboxamide
CID 108970891
1-N'-(2,4-difluorophenyl)-1-N-(4-propan-2-yloxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108983273
1-N'-(2-ethoxyphenyl)-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982380
1-N-(4-fluorophenyl)-1-N'-[2-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108982388
1-N-(4-fluorophenyl)-1-N'-[3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108982389
1-N'-(2-cyanophenyl)-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982432
1-N'-(3,4-difluorophenyl)-1-N-(4-ethoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108983187

Frequently Asked Questions

What is the IUPAC name of 1-N'-(4-fluorophenyl)-1-N-(4-sulfanyloxyphenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(4-fluorophenyl)-1-N-(4-sulfanyloxyphenyl)cyclopropane-1,1-dicarboxamide (CID 144712460) is 1-N'-(4-fluorophenyl)-1-N-(4-sulfanyloxyphenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(4-fluorophenyl)-1-N-(4-sulfanyloxyphenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N-(4-sulfanyloxyphenyl)cyclopropane-1,1-dicarboxamide is O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(OS)cc2)CC1.
What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N-(4-sulfanyloxyphenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is WMXZZZMWKBICFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3S/c18-11-1-3-12(4-2-11)19-15(21)17(9-10-17)16(22)20-13-5-7-14(23-24)8-6-13/h1-8,24H,9-10H2,(H,19,21)(H,20,22).
What are the key properties of 1-N'-(4-fluorophenyl)-1-N-(4-sulfanyloxyphenyl)cyclopropane-1,1-dicarboxamide?
1-N'-(4-fluorophenyl)-1-N-(4-sulfanyloxyphenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 346.38 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(4-fluorophenyl)-1-N-(4-sulfanyloxyphenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 144712460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).