3-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

C20H23N5O4S2 — CID 159405176

IUPAC3-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCCS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(S(=O)(=O)N(C)C)c3)ncn2)c1
InChIInChI=1S/C20H23N5O4S2/c1-4-30(26,27)17-9-5-7-15(11-17)23-19-13-20(22-14-21-19)24-16-8-6-10-18(12-16)31(28,29)25(2)3/h5-14H,4H2,1-3H3,(H2,21,22,23,24)
InChIKeyLNWANLZUDBFCJE-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.01
Rot. Bonds8

About 3-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

3-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 159405176) has the molecular formula C20H23N5O4S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 3-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID159405176
Molecular FormulaC20H23N5O4S2
Molecular Weight461.57 g/mol
Exact Mass461.12
IUPAC Name3-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCCS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(S(=O)(=O)N(C)C)c3)ncn2)c1
InChIInChI=1S/C20H23N5O4S2/c1-4-30(26,27)17-9-5-7-15(11-17)23-19-13-20(22-14-21-19)24-16-8-6-10-18(12-16)31(28,29)25(2)3/h5-14H,4H2,1-3H3,(H2,21,22,23,24)
InChIKeyLNWANLZUDBFCJE-UHFFFAOYSA-N
XLogP3.01
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-(3-ethylsulfonylphenyl)-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 159359296
6-N-(3-ethylsulfonylphenyl)-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 159704122
4-N-(3-ethylsulfonylphenyl)-6-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine
CID 158635490
4-N-(3,4-dimethoxyphenyl)-6-N-(3-ethylsulfonylphenyl)pyrimidine-4,6-diamine
CID 162160689
6-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1-benzofuran-2-one
CID 147671928
6-N-(3-ethylsulfonylphenyl)-4-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine
CID 159988066
N-methyl-3-[[6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 53330722
N,N-dimethyl-3-[(4-methylpyrimidin-2-yl)amino]benzenesulfonamide
CID 123424384
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
[[3-[[6-(4-tert-butylanilino)pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
CID 89306614
6-N-(4-chlorophenyl)-4-N-[2-[ethyl(methyl)amino]-5-ethylsulfonylphenyl]pyrimidine-4,6-diamine
CID 158554034

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 159405176) is 3-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is CCS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(S(=O)(=O)N(C)C)c3)ncn2)c1.
What is the InChIKey of 3-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is LNWANLZUDBFCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S2/c1-4-30(26,27)17-9-5-7-15(11-17)23-19-13-20(22-14-21-19)24-16-8-6-10-18(12-16)31(28,29)25(2)3/h5-14H,4H2,1-3H3,(H2,21,22,23,24).
What are the key properties of 3-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
3-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 461.57 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 159405176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).