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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Related Compounds

3-[[6-[3-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 67345642
3-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 71138697
N-methyl-3-[[6-(4-thiophen-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 53328616
N-methyl-3-[[6-[4-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 177005071
3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139521
3-[[6-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 67375917
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71138587
N-methyl-3-[[6-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 53328793
3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139330
3-[[6-(4-chloro-3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139234
6-N-methyl-4-N-(4-methylsulfonylphenyl)pyrimidine-4,6-diamine
CID 80762676
3-[[6-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71140397

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).