N-[4-[4-[[(1R)-1,2-dihydroxyethyl]amino]-2-[3-(methylsulfinimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide

C25H26N6O4S2 — CID 143608054

IUPACN-[4-[4-[[(1R)-1,2-dihydroxyethyl]amino]-2-[3-(methylsulfinimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide
SMILES[H]/N=S(\C)c1cccc(Nc2ncc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)c(N[C@H](O)CO)n2)c1
InChIInChI=1S/C25H26N6O4S2/c1-36(26)20-7-5-6-19(14-20)28-25-27-15-22(24(30-25)29-23(33)16-32)17-10-12-18(13-11-17)31-37(34,35)21-8-3-2-4-9-21/h2-15,23,26,31-33H,16H2,1H3,(H2,27,28,29,30)/t23-,36?/m1/s1
InChIKeySKZGGUFZWSBMOO-OSGDARACSA-N
MW538.66 g/mol
LogP3.78
Rot. Bonds10

About N-[4-[4-[[(1R)-1,2-dihydroxyethyl]amino]-2-[3-(methylsulfinimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide

N-[4-[4-[[(1R)-1,2-dihydroxyethyl]amino]-2-[3-(methylsulfinimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide (PubChem CID 143608054) has the molecular formula C25H26N6O4S2 and a molecular weight of 538.66 g/mol. Its IUPAC name is N-[4-[4-[[(1R)-1,2-dihydroxyethyl]amino]-2-[3-(methylsulfinimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[[(1R)-1,2-dihydroxyethyl]amino]-2-[3-(methylsulfinimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide
PubChem CID143608054
Molecular FormulaC25H26N6O4S2
Molecular Weight538.66 g/mol
Exact Mass538.15
IUPAC NameN-[4-[4-[[(1R)-1,2-dihydroxyethyl]amino]-2-[3-(methylsulfinimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide
SMILES[H]/N=S(\C)c1cccc(Nc2ncc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)c(N[C@H](O)CO)n2)c1
InChIInChI=1S/C25H26N6O4S2/c1-36(26)20-7-5-6-19(14-20)28-25-27-15-22(24(30-25)29-23(33)16-32)17-10-12-18(13-11-17)31-37(34,35)21-8-3-2-4-9-21/h2-15,23,26,31-33H,16H2,1H3,(H2,27,28,29,30)/t23-,36?/m1/s1
InChIKeySKZGGUFZWSBMOO-OSGDARACSA-N
XLogP3.78
TPSA160.32 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.66
LogP ≤ 53.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(5-(4-(4-(Methylsulfonyl)benzylamino)phenyl)-2-amino-6-ethylpyrimidin-4-ylamino)ethanol
CID 44409762
4-[[4-(4-aminophenyl)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide
CID 57446795
N-(tert-butyl)-3-((5-methyl-2-((4-(morpholinomethyl)phenyl)amino)pyrimidin-4-yl)amino)benzenesulfonamide
CID 16722834
US9315491, Mtr-0288
CID 70975266
3-[[4-(4-Methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 25211991
1-((4-(((3-(2-Aminopyrimidin-5-yl)-5-morpholinophenyl)sulfonyl)methyl)phenyl) amino)-2-methylpropan-2-ol
CID 146177462
5-(3-(benzylsulfonyl)-5-morpholinophenyl)-N-methylpyrimidin-2-amine
CID 156403548
N-(4-(((3-(2-aminopyrimidin-5-yl)-5-morpholinophenyl)sulfonyl)methyl)phenyl) methanesulfonamide
CID 166594436
6-(4-Fluoro-3-methylsulfanylphenyl)-13lambda6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide
CID 177643110
2-((5-(3-(Benzylsulfonyl)-5-morpholinophenyl)pyrimidin-2-yl)amino)ethan-1-ol
CID 156403539
N-methyl-5-(3-morpholino-5-(phenylsulfonyl)phenyl)pyrimidin-2-amine
CID 156403540
2-((5-(3-Morpholino-5-(phenylsulfonyl)phenyl)pyrimidin-2-yl)amino)ethan-1-ol
CID 156403556

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[(1R)-1,2-dihydroxyethyl]amino]-2-[3-(methylsulfinimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-[4-[4-[[(1R)-1,2-dihydroxyethyl]amino]-2-[3-(methylsulfinimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide (CID 143608054) is N-[4-[4-[[(1R)-1,2-dihydroxyethyl]amino]-2-[3-(methylsulfinimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[4-[[(1R)-1,2-dihydroxyethyl]amino]-2-[3-(methylsulfinimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-[4-[[(1R)-1,2-dihydroxyethyl]amino]-2-[3-(methylsulfinimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide is [H]/N=S(\C)c1cccc(Nc2ncc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)c(N[C@H](O)CO)n2)c1.
What is the InChIKey of N-[4-[4-[[(1R)-1,2-dihydroxyethyl]amino]-2-[3-(methylsulfinimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide?
The InChIKey is SKZGGUFZWSBMOO-OSGDARACSA-N. The full InChI is InChI=1S/C25H26N6O4S2/c1-36(26)20-7-5-6-19(14-20)28-25-27-15-22(24(30-25)29-23(33)16-32)17-10-12-18(13-11-17)31-37(34,35)21-8-3-2-4-9-21/h2-15,23,26,31-33H,16H2,1H3,(H2,27,28,29,30)/t23-,36?/m1/s1.
What are the key properties of N-[4-[4-[[(1R)-1,2-dihydroxyethyl]amino]-2-[3-(methylsulfinimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide?
N-[4-[4-[[(1R)-1,2-dihydroxyethyl]amino]-2-[3-(methylsulfinimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide has a molecular weight of 538.66 g/mol, XLogP of 3.78, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[(1R)-1,2-dihydroxyethyl]amino]-2-[3-(methylsulfinimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 143608054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).