4-[[5-fluoro-4-[4-[(methylsulfonylmethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide

C19H21FN6O6S3 — CID 87758167

IUPAC4-[[5-fluoro-4-[4-[(methylsulfonylmethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCS(=O)(=O)CS(=O)(=O)NCc1ccc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)cc1
InChIInChI=1S/C19H21FN6O6S3/c1-33(27,28)12-34(29,30)23-10-13-2-4-14(5-3-13)24-18-17(20)11-22-19(26-18)25-15-6-8-16(9-7-15)35(21,31)32/h2-9,11,23H,10,12H2,1H3,(H2,21,31,32)(H2,22,24,25,26)
InChIKeyYTDYIACCZRTVHH-UHFFFAOYSA-N
MW544.61 g/mol
LogP1.17
Rot. Bonds10

About 4-[[5-fluoro-4-[4-[(methylsulfonylmethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide

4-[[5-fluoro-4-[4-[(methylsulfonylmethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 87758167) has the molecular formula C19H21FN6O6S3 and a molecular weight of 544.61 g/mol. Its IUPAC name is 4-[[5-fluoro-4-[4-[(methylsulfonylmethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-fluoro-4-[4-[(methylsulfonylmethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID87758167
Molecular FormulaC19H21FN6O6S3
Molecular Weight544.61 g/mol
Exact Mass544.07
IUPAC Name4-[[5-fluoro-4-[4-[(methylsulfonylmethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCS(=O)(=O)CS(=O)(=O)NCc1ccc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)cc1
InChIInChI=1S/C19H21FN6O6S3/c1-33(27,28)12-34(29,30)23-10-13-2-4-14(5-3-13)24-18-17(20)11-22-19(26-18)25-15-6-8-16(9-7-15)35(21,31)32/h2-9,11,23H,10,12H2,1H3,(H2,21,31,32)(H2,22,24,25,26)
InChIKeyYTDYIACCZRTVHH-UHFFFAOYSA-N
XLogP1.17
TPSA190.31 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-4-[4-[(methylsulfonylmethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-fluoro-4-[4-[(methylsulfonylmethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 87758167) is 4-[[5-fluoro-4-[4-[(methylsulfonylmethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-fluoro-4-[4-[(methylsulfonylmethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-fluoro-4-[4-[(methylsulfonylmethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide is CS(=O)(=O)CS(=O)(=O)NCc1ccc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)cc1.
What is the InChIKey of 4-[[5-fluoro-4-[4-[(methylsulfonylmethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is YTDYIACCZRTVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O6S3/c1-33(27,28)12-34(29,30)23-10-13-2-4-14(5-3-13)24-18-17(20)11-22-19(26-18)25-15-6-8-16(9-7-15)35(21,31)32/h2-9,11,23H,10,12H2,1H3,(H2,21,31,32)(H2,22,24,25,26).
What are the key properties of 4-[[5-fluoro-4-[4-[(methylsulfonylmethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[5-fluoro-4-[4-[(methylsulfonylmethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 544.61 g/mol, XLogP of 1.17, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-4-[4-[(methylsulfonylmethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 87758167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).