(E)-2-(4-methylphenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]ethenesulfonamide

C24H22N4O3S — CID 122309492

IUPAC(E)-2-(4-methylphenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]ethenesulfonamide
SMILESCc1ccc(/C=C/S(=O)(=O)Nc2ccc(Oc3cc(-n4cccc4)nc(C)n3)cc2)cc1
InChIInChI=1S/C24H22N4O3S/c1-18-5-7-20(8-6-18)13-16-32(29,30)27-21-9-11-22(12-10-21)31-24-17-23(25-19(2)26-24)28-14-3-4-15-28/h3-17,27H,1-2H3/b16-13+
InChIKeyFHPUYFAFNHAJTM-DTQAZKPQSA-N
MW446.53 g/mol
LogP5.09
Rot. Bonds7

About (E)-2-(4-methylphenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]ethenesulfonamide

(E)-2-(4-methylphenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]ethenesulfonamide (PubChem CID 122309492) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is (E)-2-(4-methylphenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-2-(4-methylphenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]ethenesulfonamide
PubChem CID122309492
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name(E)-2-(4-methylphenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]ethenesulfonamide
SMILESCc1ccc(/C=C/S(=O)(=O)Nc2ccc(Oc3cc(-n4cccc4)nc(C)n3)cc2)cc1
InChIInChI=1S/C24H22N4O3S/c1-18-5-7-20(8-6-18)13-16-32(29,30)27-21-9-11-22(12-10-21)31-24-17-23(25-19(2)26-24)28-14-3-4-15-28/h3-17,27H,1-2H3/b16-13+
InChIKeyFHPUYFAFNHAJTM-DTQAZKPQSA-N
XLogP5.09
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-N-[4-[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2-(4-methylphenyl)ethenesulfonamide
CID 122312893
N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122309298
2-methoxy-5-methyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122309320
2,5-dichloro-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122309310
N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 122309503
1-methyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-2-propan-2-ylimidazole-4-sulfonamide
CID 122309537
1-(2,5-difluorophenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]methanesulfonamide
CID 122309495
1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-naphthalen-2-ylurea
CID 122309272
3-(3-methylphenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]propanamide
CID 122309450
N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-4-phenoxybenzamide
CID 122309414
2-methyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309202
N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122309507

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methylphenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]ethenesulfonamide?
The IUPAC name of (E)-2-(4-methylphenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]ethenesulfonamide (CID 122309492) is (E)-2-(4-methylphenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]ethenesulfonamide.
What is the SMILES notation for (E)-2-(4-methylphenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]ethenesulfonamide?
The canonical SMILES for (E)-2-(4-methylphenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]ethenesulfonamide is Cc1ccc(/C=C/S(=O)(=O)Nc2ccc(Oc3cc(-n4cccc4)nc(C)n3)cc2)cc1.
What is the InChIKey of (E)-2-(4-methylphenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]ethenesulfonamide?
The InChIKey is FHPUYFAFNHAJTM-DTQAZKPQSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-18-5-7-20(8-6-18)13-16-32(29,30)27-21-9-11-22(12-10-21)31-24-17-23(25-19(2)26-24)28-14-3-4-15-28/h3-17,27H,1-2H3/b16-13+.
What are the key properties of (E)-2-(4-methylphenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]ethenesulfonamide?
(E)-2-(4-methylphenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]ethenesulfonamide has a molecular weight of 446.53 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methylphenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]ethenesulfonamide is sourced from PubChem (CID 122309492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).