N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide

C21H19FN6O4S3 — CID 69263213

IUPACN-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2ncc(F)c(Nc3ccc(CNS(=O)(=O)c4cccs4)cc3)n2)c1
InChIInChI=1S/C21H19FN6O4S3/c22-18-13-24-21(27-16-3-1-4-17(11-16)34(23,29)30)28-20(18)26-15-8-6-14(7-9-15)12-25-35(31,32)19-5-2-10-33-19/h1-11,13,25H,12H2,(H2,23,29,30)(H2,24,26,27,28)
InChIKeyJNYOTTHGBKVGQS-UHFFFAOYSA-N
MW534.62 g/mol
LogP3.29
Rot. Bonds9

About N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide

N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide (PubChem CID 69263213) has the molecular formula C21H19FN6O4S3 and a molecular weight of 534.62 g/mol. Its IUPAC name is N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide
PubChem CID69263213
Molecular FormulaC21H19FN6O4S3
Molecular Weight534.62 g/mol
Exact Mass534.06
IUPAC NameN-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2ncc(F)c(Nc3ccc(CNS(=O)(=O)c4cccs4)cc3)n2)c1
InChIInChI=1S/C21H19FN6O4S3/c22-18-13-24-21(27-16-3-1-4-17(11-16)34(23,29)30)28-20(18)26-15-8-6-14(7-9-15)12-25-35(31,32)19-5-2-10-33-19/h1-11,13,25H,12H2,(H2,23,29,30)(H2,24,26,27,28)
InChIKeyJNYOTTHGBKVGQS-UHFFFAOYSA-N
XLogP3.29
TPSA156.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide with MolForge

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Related Compounds

N-[[4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide
CID 24743644
2-amino-N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-4-methyl-1,3-thiazole-5-sulfonamide
CID 24743541
3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 59174760
3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648558
2-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide
CID 68874129
3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 68870477
3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69262625
[3-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylurea
CID 68873174
3-[[5-methyl-4-[4-[(propan-2-ylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 24743703
4-[[5-fluoro-4-[4-[(methylsulfonylmethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 87758167
3-[[5-fluoro-4-[2-(4-pyridin-4-ylphenyl)ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 68870207
2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenoxy]acetamide
CID 15605078

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide?
The IUPAC name of N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide (CID 69263213) is N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide is NS(=O)(=O)c1cccc(Nc2ncc(F)c(Nc3ccc(CNS(=O)(=O)c4cccs4)cc3)n2)c1.
What is the InChIKey of N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide?
The InChIKey is JNYOTTHGBKVGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O4S3/c22-18-13-24-21(27-16-3-1-4-17(11-16)34(23,29)30)28-20(18)26-15-8-6-14(7-9-15)12-25-35(31,32)19-5-2-10-33-19/h1-11,13,25H,12H2,(H2,23,29,30)(H2,24,26,27,28).
What are the key properties of N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide?
N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide has a molecular weight of 534.62 g/mol, XLogP of 3.29, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 69263213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).