N-(4-methylpyrimidin-2-yl)-4-[(2-phenacylsulfanylpyrimidin-4-yl)amino]benzenesulfonamide

C23H20N6O3S2 — CID 162394988

IUPACN-(4-methylpyrimidin-2-yl)-4-[(2-phenacylsulfanylpyrimidin-4-yl)amino]benzenesulfonamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(Nc3ccnc(SCC(=O)c4ccccc4)n3)cc2)n1
InChIInChI=1S/C23H20N6O3S2/c1-16-11-13-24-22(26-16)29-34(31,32)19-9-7-18(8-10-19)27-21-12-14-25-23(28-21)33-15-20(30)17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,24,26,29)(H,25,27,28)
InChIKeyMSKFZVGSODUNMT-UHFFFAOYSA-N
MW492.59 g/mol
LogP4.09
Rot. Bonds9

About N-(4-methylpyrimidin-2-yl)-4-[(2-phenacylsulfanylpyrimidin-4-yl)amino]benzenesulfonamide

N-(4-methylpyrimidin-2-yl)-4-[(2-phenacylsulfanylpyrimidin-4-yl)amino]benzenesulfonamide (PubChem CID 162394988) has the molecular formula C23H20N6O3S2 and a molecular weight of 492.59 g/mol. Its IUPAC name is N-(4-methylpyrimidin-2-yl)-4-[(2-phenacylsulfanylpyrimidin-4-yl)amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-methylpyrimidin-2-yl)-4-[(2-phenacylsulfanylpyrimidin-4-yl)amino]benzenesulfonamide
PubChem CID162394988
Molecular FormulaC23H20N6O3S2
Molecular Weight492.59 g/mol
Exact Mass492.10
IUPAC NameN-(4-methylpyrimidin-2-yl)-4-[(2-phenacylsulfanylpyrimidin-4-yl)amino]benzenesulfonamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(Nc3ccnc(SCC(=O)c4ccccc4)n3)cc2)n1
InChIInChI=1S/C23H20N6O3S2/c1-16-11-13-24-22(26-16)29-34(31,32)19-9-7-18(8-10-19)27-21-12-14-25-23(28-21)33-15-20(30)17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,24,26,29)(H,25,27,28)
InChIKeyMSKFZVGSODUNMT-UHFFFAOYSA-N
XLogP4.09
TPSA126.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylpyrimidin-2-yl)-4-[(2-phenacylsulfanylpyrimidin-4-yl)amino]benzenesulfonamide?
The IUPAC name of N-(4-methylpyrimidin-2-yl)-4-[(2-phenacylsulfanylpyrimidin-4-yl)amino]benzenesulfonamide (CID 162394988) is N-(4-methylpyrimidin-2-yl)-4-[(2-phenacylsulfanylpyrimidin-4-yl)amino]benzenesulfonamide.
What is the SMILES notation for N-(4-methylpyrimidin-2-yl)-4-[(2-phenacylsulfanylpyrimidin-4-yl)amino]benzenesulfonamide?
The canonical SMILES for N-(4-methylpyrimidin-2-yl)-4-[(2-phenacylsulfanylpyrimidin-4-yl)amino]benzenesulfonamide is Cc1ccnc(NS(=O)(=O)c2ccc(Nc3ccnc(SCC(=O)c4ccccc4)n3)cc2)n1.
What is the InChIKey of N-(4-methylpyrimidin-2-yl)-4-[(2-phenacylsulfanylpyrimidin-4-yl)amino]benzenesulfonamide?
The InChIKey is MSKFZVGSODUNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3S2/c1-16-11-13-24-22(26-16)29-34(31,32)19-9-7-18(8-10-19)27-21-12-14-25-23(28-21)33-15-20(30)17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,24,26,29)(H,25,27,28).
What are the key properties of N-(4-methylpyrimidin-2-yl)-4-[(2-phenacylsulfanylpyrimidin-4-yl)amino]benzenesulfonamide?
N-(4-methylpyrimidin-2-yl)-4-[(2-phenacylsulfanylpyrimidin-4-yl)amino]benzenesulfonamide has a molecular weight of 492.59 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpyrimidin-2-yl)-4-[(2-phenacylsulfanylpyrimidin-4-yl)amino]benzenesulfonamide is sourced from PubChem (CID 162394988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).