2,5-dichloro-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide

C21H16Cl2N4O3S — CID 122309310

IUPAC2,5-dichloro-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
SMILESCc1nc(Oc2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc(-n2cccc2)n1
InChIInChI=1S/C21H16Cl2N4O3S/c1-14-24-20(27-10-2-3-11-27)13-21(25-14)30-17-7-5-16(6-8-17)26-31(28,29)19-12-15(22)4-9-18(19)23/h2-13,26H,1H3
InChIKeySHOHSMDNAOTRTB-UHFFFAOYSA-N
MW475.36 g/mol
LogP5.48
Rot. Bonds6

About 2,5-dichloro-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide

2,5-dichloro-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide (PubChem CID 122309310) has the molecular formula C21H16Cl2N4O3S and a molecular weight of 475.36 g/mol. Its IUPAC name is 2,5-dichloro-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
PubChem CID122309310
Molecular FormulaC21H16Cl2N4O3S
Molecular Weight475.36 g/mol
Exact Mass474.03
IUPAC Name2,5-dichloro-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
SMILESCc1nc(Oc2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc(-n2cccc2)n1
InChIInChI=1S/C21H16Cl2N4O3S/c1-14-24-20(27-10-2-3-11-27)13-21(25-14)30-17-7-5-16(6-8-17)26-31(28,29)19-12-15(22)4-9-18(19)23/h2-13,26H,1H3
InChIKeySHOHSMDNAOTRTB-UHFFFAOYSA-N
XLogP5.48
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.36
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
5-chloro-2-methyl-N-[4-[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122312878
2-chloro-N-[4-[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122312728
2,5-dichloro-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 121074150
5-chloro-2-methyl-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122310988
2,5-dichloro-N-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]benzenesulfonamide
CID 122306618
1-(2,5-difluorophenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]methanesulfonamide
CID 122309495
1-methyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-2-propan-2-ylimidazole-4-sulfonamide
CID 122309537
(E)-2-(4-methylphenyl)-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]ethenesulfonamide
CID 122309492
2,5-dichloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297620
1-(2-chlorophenyl)-3-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122309284

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide (CID 122309310) is 2,5-dichloro-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide is Cc1nc(Oc2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc(-n2cccc2)n1.
What is the InChIKey of 2,5-dichloro-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide?
The InChIKey is SHOHSMDNAOTRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O3S/c1-14-24-20(27-10-2-3-11-27)13-21(25-14)30-17-7-5-16(6-8-17)26-31(28,29)19-12-15(22)4-9-18(19)23/h2-13,26H,1H3.
What are the key properties of 2,5-dichloro-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide?
2,5-dichloro-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide has a molecular weight of 475.36 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide is sourced from PubChem (CID 122309310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).