N-(1,1-dihydroxythiolan-3-yl)-N-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonamide

C24H31FN6O4S2 — CID 69229011

IUPACN-(1,1-dihydroxythiolan-3-yl)-N-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCN(C)CCN(C1CCS(O)(O)C1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C24H31FN6O4S2/c1-30(2)14-15-31(21-12-16-36(32,33)17-21)37(34,35)22-9-7-20(8-10-22)28-24-26-13-11-23(29-24)27-19-5-3-18(25)4-6-19/h3-11,13,21,32-33H,12,14-17H2,1-2H3,(H2,26,27,28,29)
InChIKeyWIZPOARDFYBMHR-UHFFFAOYSA-N
MW550.68 g/mol
LogP4.18
Rot. Bonds10

About N-(1,1-dihydroxythiolan-3-yl)-N-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonamide

N-(1,1-dihydroxythiolan-3-yl)-N-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 69229011) has the molecular formula C24H31FN6O4S2 and a molecular weight of 550.68 g/mol. Its IUPAC name is N-(1,1-dihydroxythiolan-3-yl)-N-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(1,1-dihydroxythiolan-3-yl)-N-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID69229011
Molecular FormulaC24H31FN6O4S2
Molecular Weight550.68 g/mol
Exact Mass550.18
IUPAC NameN-(1,1-dihydroxythiolan-3-yl)-N-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCN(C)CCN(C1CCS(O)(O)C1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C24H31FN6O4S2/c1-30(2)14-15-31(21-12-16-36(32,33)17-21)37(34,35)22-9-7-20(8-10-22)28-24-26-13-11-23(29-24)27-19-5-3-18(25)4-6-19/h3-11,13,21,32-33H,12,14-17H2,1-2H3,(H2,26,27,28,29)
InChIKeyWIZPOARDFYBMHR-UHFFFAOYSA-N
XLogP4.18
TPSA130.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dihydroxythiolan-3-yl)-N-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of N-(1,1-dihydroxythiolan-3-yl)-N-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonamide (CID 69229011) is N-(1,1-dihydroxythiolan-3-yl)-N-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-(1,1-dihydroxythiolan-3-yl)-N-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for N-(1,1-dihydroxythiolan-3-yl)-N-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonamide is CN(C)CCN(C1CCS(O)(O)C1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1.
What is the InChIKey of N-(1,1-dihydroxythiolan-3-yl)-N-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is WIZPOARDFYBMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O4S2/c1-30(2)14-15-31(21-12-16-36(32,33)17-21)37(34,35)22-9-7-20(8-10-22)28-24-26-13-11-23(29-24)27-19-5-3-18(25)4-6-19/h3-11,13,21,32-33H,12,14-17H2,1-2H3,(H2,26,27,28,29).
What are the key properties of N-(1,1-dihydroxythiolan-3-yl)-N-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
N-(1,1-dihydroxythiolan-3-yl)-N-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 550.68 g/mol, XLogP of 4.18, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dihydroxythiolan-3-yl)-N-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 69229011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).