N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-1-phenylmethanesulfonamide

C26H27N5O4S2 — CID 5329820

IUPACN-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-1-phenylmethanesulfonamide
SMILESCN(c1ccc(NS(=O)(=O)Cc2ccccc2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIInChI=1S/C26H27N5O4S2/c1-31(24-13-11-22(12-14-24)30-37(34,35)19-20-7-4-3-5-8-20)25-15-16-27-26(29-25)28-23-10-6-9-21(17-23)18-36(2,32)33/h3-17,30H,18-19H2,1-2H3,(H,27,28,29)
InChIKeyROIHUUVUCIGOLZ-UHFFFAOYSA-N
MW537.67 g/mol
LogP4.47
Rot. Bonds10

About N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-1-phenylmethanesulfonamide

N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-1-phenylmethanesulfonamide (PubChem CID 5329820) has the molecular formula C26H27N5O4S2 and a molecular weight of 537.67 g/mol. Its IUPAC name is N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-1-phenylmethanesulfonamide
PubChem CID5329820
Molecular FormulaC26H27N5O4S2
Molecular Weight537.67 g/mol
Exact Mass537.15
IUPAC NameN-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-1-phenylmethanesulfonamide
SMILESCN(c1ccc(NS(=O)(=O)Cc2ccccc2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIInChI=1S/C26H27N5O4S2/c1-31(24-13-11-22(12-14-24)30-37(34,35)19-20-7-4-3-5-8-20)25-15-16-27-26(29-25)28-23-10-6-9-21(17-23)18-36(2,32)33/h3-17,30H,18-19H2,1-2H3,(H,27,28,29)
InChIKeyROIHUUVUCIGOLZ-UHFFFAOYSA-N
XLogP4.47
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.67
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-1-phenylmethanesulfonamide (CID 5329820) is N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-1-phenylmethanesulfonamide is CN(c1ccc(NS(=O)(=O)Cc2ccccc2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1.
What is the InChIKey of N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-1-phenylmethanesulfonamide?
The InChIKey is ROIHUUVUCIGOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4S2/c1-31(24-13-11-22(12-14-24)30-37(34,35)19-20-7-4-3-5-8-20)25-15-16-27-26(29-25)28-23-10-6-9-21(17-23)18-36(2,32)33/h3-17,30H,18-19H2,1-2H3,(H,27,28,29).
What are the key properties of N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-1-phenylmethanesulfonamide?
N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-1-phenylmethanesulfonamide has a molecular weight of 537.67 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 5329820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).