2-fluoro-N-(4-fluorophenyl)benzenesulfonamide;2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide

C37H27F7N6O5S2 — CID 118272124

IUPAC2-fluoro-N-(4-fluorophenyl)benzenesulfonamide;2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide
SMILESO=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.O=S(=O)(Nc1ccc(F)cc1)c1ccccc1F
InChIInChI=1S/C25H18F5N5O3S.C12H9F2NO2S/c26-17-2-6-20(7-3-17)35(39(37,38)21-8-4-18(27)5-9-21)14-24(36)32-13-19-11-22(34-15-33-19)16-1-10-23(31-12-16)25(28,29)30;13-9-5-7-10(8-6-9)15-18(16,17)12-4-2-1-3-11(12)14/h1-12,15H,13-14H2,(H,32,36);1-8,15H
InChIKeyIAUIDVSOYDMELX-UHFFFAOYSA-N
MW832.78 g/mol
LogP7.11
Rot. Bonds11

About 2-fluoro-N-(4-fluorophenyl)benzenesulfonamide;2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide

2-fluoro-N-(4-fluorophenyl)benzenesulfonamide;2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide (PubChem CID 118272124) has the molecular formula C37H27F7N6O5S2 and a molecular weight of 832.78 g/mol. Its IUPAC name is 2-fluoro-N-(4-fluorophenyl)benzenesulfonamide;2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-fluoro-N-(4-fluorophenyl)benzenesulfonamide;2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide
PubChem CID118272124
Molecular FormulaC37H27F7N6O5S2
Molecular Weight832.78 g/mol
Exact Mass832.14
IUPAC Name2-fluoro-N-(4-fluorophenyl)benzenesulfonamide;2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide
SMILESO=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.O=S(=O)(Nc1ccc(F)cc1)c1ccccc1F
InChIInChI=1S/C25H18F5N5O3S.C12H9F2NO2S/c26-17-2-6-20(7-3-17)35(39(37,38)21-8-4-18(27)5-9-21)14-24(36)32-13-19-11-22(34-15-33-19)16-1-10-23(31-12-16)25(28,29)30;13-9-5-7-10(8-6-9)15-18(16,17)12-4-2-1-3-11(12)14/h1-12,15H,13-14H2,(H,32,36);1-8,15H
InChIKeyIAUIDVSOYDMELX-UHFFFAOYSA-N
XLogP7.11
TPSA151.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.78
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(4-fluorophenyl)benzenesulfonamide;2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide?
The IUPAC name of 2-fluoro-N-(4-fluorophenyl)benzenesulfonamide;2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide (CID 118272124) is 2-fluoro-N-(4-fluorophenyl)benzenesulfonamide;2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide.
What is the SMILES notation for 2-fluoro-N-(4-fluorophenyl)benzenesulfonamide;2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide?
The canonical SMILES for 2-fluoro-N-(4-fluorophenyl)benzenesulfonamide;2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide is O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.O=S(=O)(Nc1ccc(F)cc1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-(4-fluorophenyl)benzenesulfonamide;2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide?
The InChIKey is IAUIDVSOYDMELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F5N5O3S.C12H9F2NO2S/c26-17-2-6-20(7-3-17)35(39(37,38)21-8-4-18(27)5-9-21)14-24(36)32-13-19-11-22(34-15-33-19)16-1-10-23(31-12-16)25(28,29)30;13-9-5-7-10(8-6-9)15-18(16,17)12-4-2-1-3-11(12)14/h1-12,15H,13-14H2,(H,32,36);1-8,15H.
What are the key properties of 2-fluoro-N-(4-fluorophenyl)benzenesulfonamide;2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide?
2-fluoro-N-(4-fluorophenyl)benzenesulfonamide;2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide has a molecular weight of 832.78 g/mol, XLogP of 7.11, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(4-fluorophenyl)benzenesulfonamide;2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide is sourced from PubChem (CID 118272124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).