4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide

C24H26F2N6O4S2 — CID 87742117

IUPAC4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide
SMILESCN(C1CCN(CC=S(=O)=O)CC1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)c(F)c3)n2)cc1
InChIInChI=1S/C24H26F2N6O4S2/c1-31(19-9-12-32(13-10-19)14-15-37(33)34)38(35,36)20-5-2-17(3-6-20)29-24-27-11-8-23(30-24)28-18-4-7-21(25)22(26)16-18/h2-8,11,15-16,19H,9-10,12-14H2,1H3,(H2,27,28,29,30)
InChIKeyDPFWMODIOQQOHI-UHFFFAOYSA-N
MW564.64 g/mol
LogP3.01
Rot. Bonds9

About 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide

4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide (PubChem CID 87742117) has the molecular formula C24H26F2N6O4S2 and a molecular weight of 564.64 g/mol. Its IUPAC name is 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide
PubChem CID87742117
Molecular FormulaC24H26F2N6O4S2
Molecular Weight564.64 g/mol
Exact Mass564.14
IUPAC Name4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide
SMILESCN(C1CCN(CC=S(=O)=O)CC1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)c(F)c3)n2)cc1
InChIInChI=1S/C24H26F2N6O4S2/c1-31(19-9-12-32(13-10-19)14-15-37(33)34)38(35,36)20-5-2-17(3-6-20)29-24-27-11-8-23(30-24)28-18-4-7-21(25)22(26)16-18/h2-8,11,15-16,19H,9-10,12-14H2,1H3,(H2,27,28,29,30)
InChIKeyDPFWMODIOQQOHI-UHFFFAOYSA-N
XLogP3.01
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide;methane
CID 87742340
2-[4-[2-aminoethyl-[4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidin-1-yl]ethylphosphonic acid
CID 69225864
N-(1-benzylpiperidin-4-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
CID 69118113
4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]benzenesulfonamide
CID 59828445
4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]benzenesulfonamide
CID 59828349
4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-N-methylbenzenesulfonamide
CID 143391644
N-(2-aminoethyl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 69229290
4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 59828510
4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine
CID 59274695
4-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-methylbenzenesulfonamide
CID 69227628
4-N-(4-tert-butylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112903406
2-[4-[2-aminoethyl-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidin-1-yl]ethoxy-hydroxy-oxophosphanium
CID 69118112

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide (CID 87742117) is 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide is CN(C1CCN(CC=S(=O)=O)CC1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)c(F)c3)n2)cc1.
What is the InChIKey of 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide?
The InChIKey is DPFWMODIOQQOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O4S2/c1-31(19-9-12-32(13-10-19)14-15-37(33)34)38(35,36)20-5-2-17(3-6-20)29-24-27-11-8-23(30-24)28-18-4-7-21(25)22(26)16-18/h2-8,11,15-16,19H,9-10,12-14H2,1H3,(H2,27,28,29,30).
What are the key properties of 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide?
4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide has a molecular weight of 564.64 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 87742117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).