sodium;3-cyclopropylsulfonyl-N-[[4-[[5-fluoro-2-[3-(propanoylsulfamoyl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]propanamide;hydride

C26H30FN6NaO6S2 — CID 173153041

IUPACsodium;3-cyclopropylsulfonyl-N-[[4-[[5-fluoro-2-[3-(propanoylsulfamoyl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]propanamide;hydride
SMILESCCC(=O)NS(=O)(=O)c1cccc(Nc2ncc(F)c(Nc3ccc(CNC(=O)CCS(=O)(=O)C4CC4)cc3)n2)c1.[H-].[Na+]
InChIInChI=1S/C26H29FN6O6S2.Na.H/c1-2-23(34)33-41(38,39)21-5-3-4-19(14-21)31-26-29-16-22(27)25(32-26)30-18-8-6-17(7-9-18)15-28-24(35)12-13-40(36,37)20-10-11-20;;/h3-9,14,16,20H,2,10-13,15H2,1H3,(H,28,35)(H,33,34)(H2,29,30,31,32);;/q;+1;-1
InChIKeyHWERRUVTWHTACO-UHFFFAOYSA-N
MW628.68 g/mol
LogP0.02
Rot. Bonds13

About sodium;3-cyclopropylsulfonyl-N-[[4-[[5-fluoro-2-[3-(propanoylsulfamoyl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]propanamide;hydride

sodium;3-cyclopropylsulfonyl-N-[[4-[[5-fluoro-2-[3-(propanoylsulfamoyl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]propanamide;hydride (PubChem CID 173153041) has the molecular formula C26H30FN6NaO6S2 and a molecular weight of 628.68 g/mol. Its IUPAC name is sodium;3-cyclopropylsulfonyl-N-[[4-[[5-fluoro-2-[3-(propanoylsulfamoyl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]propanamide;hydride.

Molecular Properties

Compound Namesodium;3-cyclopropylsulfonyl-N-[[4-[[5-fluoro-2-[3-(propanoylsulfamoyl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]propanamide;hydride
PubChem CID173153041
Molecular FormulaC26H30FN6NaO6S2
Molecular Weight628.68 g/mol
Exact Mass628.15
IUPAC Namesodium;3-cyclopropylsulfonyl-N-[[4-[[5-fluoro-2-[3-(propanoylsulfamoyl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]propanamide;hydride
SMILESCCC(=O)NS(=O)(=O)c1cccc(Nc2ncc(F)c(Nc3ccc(CNC(=O)CCS(=O)(=O)C4CC4)cc3)n2)c1.[H-].[Na+]
InChIInChI=1S/C26H29FN6O6S2.Na.H/c1-2-23(34)33-41(38,39)21-5-3-4-19(14-21)31-26-29-16-22(27)25(32-26)30-18-8-6-17(7-9-18)15-28-24(35)12-13-40(36,37)20-10-11-20;;/h3-9,14,16,20H,2,10-13,15H2,1H3,(H,28,35)(H,33,34)(H2,29,30,31,32);;/q;+1;-1
InChIKeyHWERRUVTWHTACO-UHFFFAOYSA-N
XLogP0.02
TPSA176.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.68
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of sodium;3-cyclopropylsulfonyl-N-[[4-[[5-fluoro-2-[3-(propanoylsulfamoyl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]propanamide;hydride?
The IUPAC name of sodium;3-cyclopropylsulfonyl-N-[[4-[[5-fluoro-2-[3-(propanoylsulfamoyl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]propanamide;hydride (CID 173153041) is sodium;3-cyclopropylsulfonyl-N-[[4-[[5-fluoro-2-[3-(propanoylsulfamoyl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]propanamide;hydride.
What is the SMILES notation for sodium;3-cyclopropylsulfonyl-N-[[4-[[5-fluoro-2-[3-(propanoylsulfamoyl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]propanamide;hydride?
The canonical SMILES for sodium;3-cyclopropylsulfonyl-N-[[4-[[5-fluoro-2-[3-(propanoylsulfamoyl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]propanamide;hydride is CCC(=O)NS(=O)(=O)c1cccc(Nc2ncc(F)c(Nc3ccc(CNC(=O)CCS(=O)(=O)C4CC4)cc3)n2)c1.[H-].[Na+].
What is the InChIKey of sodium;3-cyclopropylsulfonyl-N-[[4-[[5-fluoro-2-[3-(propanoylsulfamoyl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]propanamide;hydride?
The InChIKey is HWERRUVTWHTACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O6S2.Na.H/c1-2-23(34)33-41(38,39)21-5-3-4-19(14-21)31-26-29-16-22(27)25(32-26)30-18-8-6-17(7-9-18)15-28-24(35)12-13-40(36,37)20-10-11-20;;/h3-9,14,16,20H,2,10-13,15H2,1H3,(H,28,35)(H,33,34)(H2,29,30,31,32);;/q;+1;-1.
What are the key properties of sodium;3-cyclopropylsulfonyl-N-[[4-[[5-fluoro-2-[3-(propanoylsulfamoyl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]propanamide;hydride?
sodium;3-cyclopropylsulfonyl-N-[[4-[[5-fluoro-2-[3-(propanoylsulfamoyl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]propanamide;hydride has a molecular weight of 628.68 g/mol, XLogP of 0.02, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-cyclopropylsulfonyl-N-[[4-[[5-fluoro-2-[3-(propanoylsulfamoyl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]propanamide;hydride is sourced from PubChem (CID 173153041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).