1-N'-(4-fluorophenyl)-1-N'-[2-(4-sulfamoylanilino)pyrimidin-4-yl]cyclopropane-1,1-dicarboxamide

C21H19FN6O4S — CID 165176697

IUPAC1-N'-(4-fluorophenyl)-1-N'-[2-(4-sulfamoylanilino)pyrimidin-4-yl]cyclopropane-1,1-dicarboxamide
SMILESNC(=O)C1(C(=O)N(c2ccc(F)cc2)c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)CC1
InChIInChI=1S/C21H19FN6O4S/c22-13-1-5-15(6-2-13)28(19(30)21(10-11-21)18(23)29)17-9-12-25-20(27-17)26-14-3-7-16(8-4-14)33(24,31)32/h1-9,12H,10-11H2,(H2,23,29)(H2,24,31,32)(H,25,26,27)
InChIKeyJVVQYVGUWHXJMS-UHFFFAOYSA-N
MW470.49 g/mol
LogP1.94
Rot. Bonds7

About 1-N'-(4-fluorophenyl)-1-N'-[2-(4-sulfamoylanilino)pyrimidin-4-yl]cyclopropane-1,1-dicarboxamide

1-N'-(4-fluorophenyl)-1-N'-[2-(4-sulfamoylanilino)pyrimidin-4-yl]cyclopropane-1,1-dicarboxamide (PubChem CID 165176697) has the molecular formula C21H19FN6O4S and a molecular weight of 470.49 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N'-[2-(4-sulfamoylanilino)pyrimidin-4-yl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(4-fluorophenyl)-1-N'-[2-(4-sulfamoylanilino)pyrimidin-4-yl]cyclopropane-1,1-dicarboxamide
PubChem CID165176697
Molecular FormulaC21H19FN6O4S
Molecular Weight470.49 g/mol
Exact Mass470.12
IUPAC Name1-N'-(4-fluorophenyl)-1-N'-[2-(4-sulfamoylanilino)pyrimidin-4-yl]cyclopropane-1,1-dicarboxamide
SMILESNC(=O)C1(C(=O)N(c2ccc(F)cc2)c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)CC1
InChIInChI=1S/C21H19FN6O4S/c22-13-1-5-15(6-2-13)28(19(30)21(10-11-21)18(23)29)17-9-12-25-20(27-17)26-14-3-7-16(8-4-14)33(24,31)32/h1-9,12H,10-11H2,(H2,23,29)(H2,24,31,32)(H,25,26,27)
InChIKeyJVVQYVGUWHXJMS-UHFFFAOYSA-N
XLogP1.94
TPSA161.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-N'-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 165176719
1-N'-(2-chloropyrimidin-4-yl)-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 165176689
1-[2-(4-sulfamoylanilino)pyrimidin-4-yl]cyclopentane-1-carboxamide
CID 166173003
1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 10289716
4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2-fluorophenoxy]-2-[3-(sulfinatoamino)anilino]pyrimidine
CID 175340194
4-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 160740870
4-[[4-[methyl-(1-methyl-2-methylsulfanylbenzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 69265329
N-phenyl-1-[2-(4-sulfamoylanilino)pyrimidin-4-yl]cyclopentane-1-carboxamide
CID 166173039
(2,4-dimethoxyphenyl) N-(2,6-dimethylphenyl)-N-[2-(4-sulfamoylanilino)pyrimidin-4-yl]carbamate
CID 11478388
1-N'-[3-fluoro-4-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 72948006
4-[[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 58891142
2-(4-fluoroanilino)pyrimidine-4-carbothioamide
CID 107546384

Frequently Asked Questions

What is the IUPAC name of 1-N'-(4-fluorophenyl)-1-N'-[2-(4-sulfamoylanilino)pyrimidin-4-yl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(4-fluorophenyl)-1-N'-[2-(4-sulfamoylanilino)pyrimidin-4-yl]cyclopropane-1,1-dicarboxamide (CID 165176697) is 1-N'-(4-fluorophenyl)-1-N'-[2-(4-sulfamoylanilino)pyrimidin-4-yl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(4-fluorophenyl)-1-N'-[2-(4-sulfamoylanilino)pyrimidin-4-yl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N'-[2-(4-sulfamoylanilino)pyrimidin-4-yl]cyclopropane-1,1-dicarboxamide is NC(=O)C1(C(=O)N(c2ccc(F)cc2)c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)CC1.
What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N'-[2-(4-sulfamoylanilino)pyrimidin-4-yl]cyclopropane-1,1-dicarboxamide?
The InChIKey is JVVQYVGUWHXJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O4S/c22-13-1-5-15(6-2-13)28(19(30)21(10-11-21)18(23)29)17-9-12-25-20(27-17)26-14-3-7-16(8-4-14)33(24,31)32/h1-9,12H,10-11H2,(H2,23,29)(H2,24,31,32)(H,25,26,27).
What are the key properties of 1-N'-(4-fluorophenyl)-1-N'-[2-(4-sulfamoylanilino)pyrimidin-4-yl]cyclopropane-1,1-dicarboxamide?
1-N'-(4-fluorophenyl)-1-N'-[2-(4-sulfamoylanilino)pyrimidin-4-yl]cyclopropane-1,1-dicarboxamide has a molecular weight of 470.49 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(4-fluorophenyl)-1-N'-[2-(4-sulfamoylanilino)pyrimidin-4-yl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 165176697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).