N-[4-[(2-methyl-6-propan-2-yloxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide

C20H22N4O3S — CID 42065482

IUPACN-[4-[(2-methyl-6-propan-2-yloxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCc1nc(Nc2ccc(NS(=O)(=O)c3ccccc3)cc2)cc(OC(C)C)n1
InChIInChI=1S/C20H22N4O3S/c1-14(2)27-20-13-19(21-15(3)22-20)23-16-9-11-17(12-10-16)24-28(25,26)18-7-5-4-6-8-18/h4-14,24H,1-3H3,(H,21,22,23)
InChIKeyOKMRHOJKSIPYGN-UHFFFAOYSA-N
MW398.49 g/mol
LogP4.12
Rot. Bonds7

About N-[4-[(2-methyl-6-propan-2-yloxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide

N-[4-[(2-methyl-6-propan-2-yloxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide (PubChem CID 42065482) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[4-[(2-methyl-6-propan-2-yloxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(2-methyl-6-propan-2-yloxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
PubChem CID42065482
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[4-[(2-methyl-6-propan-2-yloxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCc1nc(Nc2ccc(NS(=O)(=O)c3ccccc3)cc2)cc(OC(C)C)n1
InChIInChI=1S/C20H22N4O3S/c1-14(2)27-20-13-19(21-15(3)22-20)23-16-9-11-17(12-10-16)24-28(25,26)18-7-5-4-6-8-18/h4-14,24H,1-3H3,(H,21,22,23)
InChIKeyOKMRHOJKSIPYGN-UHFFFAOYSA-N
XLogP4.12
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474846
N-[4-[(2-methyl-6-propan-2-yloxypyrimidin-4-yl)amino]phenyl]acetamide
CID 42065449
N-[4-[[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]sulfamoyl]phenyl]acetamide
CID 42474727
3-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474827
N-(6-methoxy-2-methylpyrimidin-4-yl)benzenesulfonamide
CID 25035779
2-chloro-N-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474755
4-chloro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474856
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide
CID 122324162
4-methoxy-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474850
3-fluoro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474858
N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122309298
3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 50747974

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-methyl-6-propan-2-yloxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The IUPAC name of N-[4-[(2-methyl-6-propan-2-yloxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide (CID 42065482) is N-[4-[(2-methyl-6-propan-2-yloxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[(2-methyl-6-propan-2-yloxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-[(2-methyl-6-propan-2-yloxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide is Cc1nc(Nc2ccc(NS(=O)(=O)c3ccccc3)cc2)cc(OC(C)C)n1.
What is the InChIKey of N-[4-[(2-methyl-6-propan-2-yloxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The InChIKey is OKMRHOJKSIPYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-14(2)27-20-13-19(21-15(3)22-20)23-16-9-11-17(12-10-16)24-28(25,26)18-7-5-4-6-8-18/h4-14,24H,1-3H3,(H,21,22,23).
What are the key properties of N-[4-[(2-methyl-6-propan-2-yloxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
N-[4-[(2-methyl-6-propan-2-yloxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide has a molecular weight of 398.49 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-methyl-6-propan-2-yloxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 42065482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).