N-[2-(2,4-dimethoxypyrimidin-5-yl)sulfanylphenyl]-4-methylbenzenesulfonamide

C19H19N3O4S2 — CID 101107697

IUPACN-[2-(2,4-dimethoxypyrimidin-5-yl)sulfanylphenyl]-4-methylbenzenesulfonamide
SMILESCOc1ncc(Sc2ccccc2NS(=O)(=O)c2ccc(C)cc2)c(OC)n1
InChIInChI=1S/C19H19N3O4S2/c1-13-8-10-14(11-9-13)28(23,24)22-15-6-4-5-7-16(15)27-17-12-20-19(26-3)21-18(17)25-2/h4-12,22H,1-3H3
InChIKeySDNGKSAEQFIOTO-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.75
Rot. Bonds7

About N-[2-(2,4-dimethoxypyrimidin-5-yl)sulfanylphenyl]-4-methylbenzenesulfonamide

N-[2-(2,4-dimethoxypyrimidin-5-yl)sulfanylphenyl]-4-methylbenzenesulfonamide (PubChem CID 101107697) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[2-(2,4-dimethoxypyrimidin-5-yl)sulfanylphenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2,4-dimethoxypyrimidin-5-yl)sulfanylphenyl]-4-methylbenzenesulfonamide
PubChem CID101107697
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC NameN-[2-(2,4-dimethoxypyrimidin-5-yl)sulfanylphenyl]-4-methylbenzenesulfonamide
SMILESCOc1ncc(Sc2ccccc2NS(=O)(=O)c2ccc(C)cc2)c(OC)n1
InChIInChI=1S/C19H19N3O4S2/c1-13-8-10-14(11-9-13)28(23,24)22-15-6-4-5-7-16(15)27-17-12-20-19(26-3)21-18(17)25-2/h4-12,22H,1-3H3
InChIKeySDNGKSAEQFIOTO-UHFFFAOYSA-N
XLogP3.75
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,4-dimethoxypyrimidin-5-yl)-4-phenylbenzenesulfonamide
CID 122303990
N-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-ynoxy]phenyl]-4-methylbenzenesulfonamide
CID 10551038
N-[2-(4-chlorophenyl)sulfanylphenyl]-4-methylbenzenesulfonamide
CID 22202175
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
CID 17444200
N-(2,4-dimethoxypyrimidin-5-yl)-3-nitrobenzenesulfonamide
CID 122304240
4-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzenesulfonamide
CID 16615645
N-(2,4-dimethoxypyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide
CID 122304242
1-N-methyl-4-N-(2-phenylsulfanylphenyl)benzene-1,4-disulfonamide
CID 25331209
N-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 122304201
N-[2-(2-hydroxyethoxy)phenyl]-4-methylbenzenesulfonamide
CID 169372164
1-(4-methoxyphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 118386826

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethoxypyrimidin-5-yl)sulfanylphenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(2,4-dimethoxypyrimidin-5-yl)sulfanylphenyl]-4-methylbenzenesulfonamide (CID 101107697) is N-[2-(2,4-dimethoxypyrimidin-5-yl)sulfanylphenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(2,4-dimethoxypyrimidin-5-yl)sulfanylphenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(2,4-dimethoxypyrimidin-5-yl)sulfanylphenyl]-4-methylbenzenesulfonamide is COc1ncc(Sc2ccccc2NS(=O)(=O)c2ccc(C)cc2)c(OC)n1.
What is the InChIKey of N-[2-(2,4-dimethoxypyrimidin-5-yl)sulfanylphenyl]-4-methylbenzenesulfonamide?
The InChIKey is SDNGKSAEQFIOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-13-8-10-14(11-9-13)28(23,24)22-15-6-4-5-7-16(15)27-17-12-20-19(26-3)21-18(17)25-2/h4-12,22H,1-3H3.
What are the key properties of N-[2-(2,4-dimethoxypyrimidin-5-yl)sulfanylphenyl]-4-methylbenzenesulfonamide?
N-[2-(2,4-dimethoxypyrimidin-5-yl)sulfanylphenyl]-4-methylbenzenesulfonamide has a molecular weight of 417.51 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dimethoxypyrimidin-5-yl)sulfanylphenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 101107697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).