N-[4-(4,4-dimethyloxan-2-yl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide

C23H25N3O4S — CID 163247827

IUPACN-[4-(4,4-dimethyloxan-2-yl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide
SMILESCC1(C)CCOC(c2cc(Oc3ccccc3)nc(NS(=O)(=O)c3ccccc3)n2)C1
InChIInChI=1S/C23H25N3O4S/c1-23(2)13-14-29-20(16-23)19-15-21(30-17-9-5-3-6-10-17)25-22(24-19)26-31(27,28)18-11-7-4-8-12-18/h3-12,15,20H,13-14,16H2,1-2H3,(H,24,25,26)
InChIKeyBEHDUDSBDHWDDO-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.95
Rot. Bonds6

About N-[4-(4,4-dimethyloxan-2-yl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide

N-[4-(4,4-dimethyloxan-2-yl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide (PubChem CID 163247827) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[4-(4,4-dimethyloxan-2-yl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4,4-dimethyloxan-2-yl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide
PubChem CID163247827
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC NameN-[4-(4,4-dimethyloxan-2-yl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide
SMILESCC1(C)CCOC(c2cc(Oc3ccccc3)nc(NS(=O)(=O)c3ccccc3)n2)C1
InChIInChI=1S/C23H25N3O4S/c1-23(2)13-14-29-20(16-23)19-15-21(30-17-9-5-3-6-10-17)25-22(24-19)26-31(27,28)18-11-7-4-8-12-18/h3-12,15,20H,13-14,16H2,1-2H3,(H,24,25,26)
InChIKeyBEHDUDSBDHWDDO-UHFFFAOYSA-N
XLogP4.95
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(2-hydroxyphenyl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 170394424
N-[4-(furan-3-yl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 170415389
N-[4-(4-methylphenoxy)-6-phenylpyrimidin-2-yl]benzenesulfonamide
CID 170392795
N-[4-(6-amino-3-pyridinyl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 170394362
N-[4-(5-fluoro-2-pyridinyl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 170394328
4-[2-(benzenesulfonamido)-6-phenoxypyrimidin-4-yl]benzoic acid
CID 170394517
N-[4-[3-(hydroxymethyl)-5-methoxyphenyl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 170394380
N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 170394342
3-amino-N-[4-(2-methylphenyl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 163247412
N-[4-phenoxy-6-[2-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]benzenesulfonamide
CID 170394440
N-(4-phenoxy-6-phenylpyrimidin-2-yl)-1H-pyrazole-4-sulfonamide
CID 163247892
4-[6-(2,2-dimethylcyclohexyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxy-N-methylbenzamide
CID 170393008

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,4-dimethyloxan-2-yl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide?
The IUPAC name of N-[4-(4,4-dimethyloxan-2-yl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide (CID 163247827) is N-[4-(4,4-dimethyloxan-2-yl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[4-(4,4-dimethyloxan-2-yl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide?
The canonical SMILES for N-[4-(4,4-dimethyloxan-2-yl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide is CC1(C)CCOC(c2cc(Oc3ccccc3)nc(NS(=O)(=O)c3ccccc3)n2)C1.
What is the InChIKey of N-[4-(4,4-dimethyloxan-2-yl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide?
The InChIKey is BEHDUDSBDHWDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-23(2)13-14-29-20(16-23)19-15-21(30-17-9-5-3-6-10-17)25-22(24-19)26-31(27,28)18-11-7-4-8-12-18/h3-12,15,20H,13-14,16H2,1-2H3,(H,24,25,26).
What are the key properties of N-[4-(4,4-dimethyloxan-2-yl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide?
N-[4-(4,4-dimethyloxan-2-yl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide has a molecular weight of 439.54 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,4-dimethyloxan-2-yl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 163247827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).