N-methyl-3-[[6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide

C18H19N5O4S2 — CID 53330722

IUPACN-methyl-3-[[6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(S(C)(=O)=O)c3)ncn2)c1
InChIInChI=1S/C18H19N5O4S2/c1-19-29(26,27)16-8-4-6-14(10-16)23-18-11-17(20-12-21-18)22-13-5-3-7-15(9-13)28(2,24)25/h3-12,19H,1-2H3,(H2,20,21,22,23)
InChIKeyWTEYTDJQFFFYQQ-UHFFFAOYSA-N
MW433.52 g/mol
LogP2.28
Rot. Bonds7

About N-methyl-3-[[6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide

N-methyl-3-[[6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 53330722) has the molecular formula C18H19N5O4S2 and a molecular weight of 433.52 g/mol. Its IUPAC name is N-methyl-3-[[6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[[6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID53330722
Molecular FormulaC18H19N5O4S2
Molecular Weight433.52 g/mol
Exact Mass433.09
IUPAC NameN-methyl-3-[[6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(S(C)(=O)=O)c3)ncn2)c1
InChIInChI=1S/C18H19N5O4S2/c1-19-29(26,27)16-8-4-6-14(10-16)23-18-11-17(20-12-21-18)22-13-5-3-7-15(9-13)28(2,24)25/h3-12,19H,1-2H3,(H2,20,21,22,23)
InChIKeyWTEYTDJQFFFYQQ-UHFFFAOYSA-N
XLogP2.28
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-methyl-3-[[6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide (CID 53330722) is N-methyl-3-[[6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-[[6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-methyl-3-[[6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(S(C)(=O)=O)c3)ncn2)c1.
What is the InChIKey of N-methyl-3-[[6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is WTEYTDJQFFFYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S2/c1-19-29(26,27)16-8-4-6-14(10-16)23-18-11-17(20-12-21-18)22-13-5-3-7-15(9-13)28(2,24)25/h3-12,19H,1-2H3,(H2,20,21,22,23).
What are the key properties of N-methyl-3-[[6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
N-methyl-3-[[6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 433.52 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 53330722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).