4-tert-butyl-N-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]benzenesulfonamide

C23H27N3O4S2 — CID 4126929

IUPAC4-tert-butyl-N-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]benzenesulfonamide
SMILESCOc1cc(OC)nc(CSc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)n1
InChIInChI=1S/C23H27N3O4S2/c1-23(2,3)16-6-12-19(13-7-16)32(27,28)26-17-8-10-18(11-9-17)31-15-20-24-21(29-4)14-22(25-20)30-5/h6-14,26H,15H2,1-5H3
InChIKeyZHIVIXIKACIOAN-UHFFFAOYSA-N
MW473.62 g/mol
LogP4.88
Rot. Bonds8

About 4-tert-butyl-N-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]benzenesulfonamide

4-tert-butyl-N-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]benzenesulfonamide (PubChem CID 4126929) has the molecular formula C23H27N3O4S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]benzenesulfonamide
PubChem CID4126929
Molecular FormulaC23H27N3O4S2
Molecular Weight473.62 g/mol
Exact Mass473.14
IUPAC Name4-tert-butyl-N-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]benzenesulfonamide
SMILESCOc1cc(OC)nc(CSc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)n1
InChIInChI=1S/C23H27N3O4S2/c1-23(2,3)16-6-12-19(13-7-16)32(27,28)26-17-8-10-18(11-9-17)31-15-20-24-21(29-4)14-22(25-20)30-5/h6-14,26H,15H2,1-5H3
InChIKeyZHIVIXIKACIOAN-UHFFFAOYSA-N
XLogP4.88
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-tert-butyl-N-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]benzenesulfonamide with MolForge

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Related Compounds

4-tert-butyl-N-[4-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 2486227
4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 5185775
N-[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]-4-(2-methylbutan-2-yl)benzenesulfonamide
CID 25048332
4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 25036783
N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-3,4-dihydroxybenzenesulfonamide
CID 143109392
4-tert-butyl-N-[4-(prop-2-enylamino)phenyl]benzenesulfonamide
CID 112980197
4-tert-butyl-N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 10282269
4-tert-butyl-N-[4-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide
CID 46380201
2-[4-[(4-tert-butylphenyl)sulfonylamino]phenoxy]acetate
CID 6978471
N-(2,6-dimethoxypyrimidin-4-yl)-4-(ethylsulfonylamino)benzenesulfonamide
CID 22203987
N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide
CID 5068638
N-[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-methylbenzenesulfonamide
CID 22778694

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]benzenesulfonamide (CID 4126929) is 4-tert-butyl-N-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]benzenesulfonamide is COc1cc(OC)nc(CSc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)n1.
What is the InChIKey of 4-tert-butyl-N-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]benzenesulfonamide?
The InChIKey is ZHIVIXIKACIOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S2/c1-23(2,3)16-6-12-19(13-7-16)32(27,28)26-17-8-10-18(11-9-17)31-15-20-24-21(29-4)14-22(25-20)30-5/h6-14,26H,15H2,1-5H3.
What are the key properties of 4-tert-butyl-N-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]benzenesulfonamide has a molecular weight of 473.62 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 4126929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).