N-methyl-3-[[6-(4-thiophen-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide

C21H19N5O2S2 — CID 53328616

IUPACN-methyl-3-[[6-(4-thiophen-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(-c4cccs4)cc3)ncn2)c1
InChIInChI=1S/C21H19N5O2S2/c1-22-30(27,28)18-5-2-4-17(12-18)26-21-13-20(23-14-24-21)25-16-9-7-15(8-10-16)19-6-3-11-29-19/h2-14,22H,1H3,(H2,23,24,25,26)
InChIKeyPGIZWHKJFCPTAD-UHFFFAOYSA-N
MW437.55 g/mol
LogP4.60
Rot. Bonds7

About N-methyl-3-[[6-(4-thiophen-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide

N-methyl-3-[[6-(4-thiophen-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 53328616) has the molecular formula C21H19N5O2S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is N-methyl-3-[[6-(4-thiophen-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[[6-(4-thiophen-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID53328616
Molecular FormulaC21H19N5O2S2
Molecular Weight437.55 g/mol
Exact Mass437.10
IUPAC NameN-methyl-3-[[6-(4-thiophen-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(-c4cccs4)cc3)ncn2)c1
InChIInChI=1S/C21H19N5O2S2/c1-22-30(27,28)18-5-2-4-17(12-18)26-21-13-20(23-14-24-21)25-16-9-7-15(8-10-16)19-6-3-11-29-19/h2-14,22H,1H3,(H2,23,24,25,26)
InChIKeyPGIZWHKJFCPTAD-UHFFFAOYSA-N
XLogP4.60
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 71138697
N-methyl-3-[[6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 53330722
3-[[6-[3-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 67345642
N-methyl-3-[[6-[4-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 177005071
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71138587
3-[[6-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 67375917
3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139521
N-methyl-3-[[6-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 53328793
4-N-(3-ethylsulfonylphenyl)-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 159359296
3-[[6-(4-chloro-3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139234
3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139330
3-[[4-(4-acetylanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide
CID 53340100

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[6-(4-thiophen-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-methyl-3-[[6-(4-thiophen-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide (CID 53328616) is N-methyl-3-[[6-(4-thiophen-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-[[6-(4-thiophen-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-methyl-3-[[6-(4-thiophen-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(-c4cccs4)cc3)ncn2)c1.
What is the InChIKey of N-methyl-3-[[6-(4-thiophen-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is PGIZWHKJFCPTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S2/c1-22-30(27,28)18-5-2-4-17(12-18)26-21-13-20(23-14-24-21)25-16-9-7-15(8-10-16)19-6-3-11-29-19/h2-14,22H,1H3,(H2,23,24,25,26).
What are the key properties of N-methyl-3-[[6-(4-thiophen-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
N-methyl-3-[[6-(4-thiophen-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 437.55 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[6-(4-thiophen-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 53328616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).