4-[[[3-(3,5-difluoro-4-hydroxyphenyl)-2-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide

C20H17F2N5O3S — CID 135998282

IUPAC4-[[[3-(3,5-difluoro-4-hydroxyphenyl)-2-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide
SMILESCc1nc2c(NCc3ccc(S(N)(=O)=O)cc3)nccn2c1-c1cc(F)c(O)c(F)c1
InChIInChI=1S/C20H17F2N5O3S/c1-11-17(13-8-15(21)18(28)16(22)9-13)27-7-6-24-19(20(27)26-11)25-10-12-2-4-14(5-3-12)31(23,29)30/h2-9,28H,10H2,1H3,(H,24,25)(H2,23,29,30)
InChIKeyBNGLSJJIRDHQDY-UHFFFAOYSA-N
MW445.45 g/mol
LogP2.95
Rot. Bonds5

About 4-[[[3-(3,5-difluoro-4-hydroxyphenyl)-2-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide

4-[[[3-(3,5-difluoro-4-hydroxyphenyl)-2-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide (PubChem CID 135998282) has the molecular formula C20H17F2N5O3S and a molecular weight of 445.45 g/mol. Its IUPAC name is 4-[[[3-(3,5-difluoro-4-hydroxyphenyl)-2-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[3-(3,5-difluoro-4-hydroxyphenyl)-2-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide
PubChem CID135998282
Molecular FormulaC20H17F2N5O3S
Molecular Weight445.45 g/mol
Exact Mass445.10
IUPAC Name4-[[[3-(3,5-difluoro-4-hydroxyphenyl)-2-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide
SMILESCc1nc2c(NCc3ccc(S(N)(=O)=O)cc3)nccn2c1-c1cc(F)c(O)c(F)c1
InChIInChI=1S/C20H17F2N5O3S/c1-11-17(13-8-15(21)18(28)16(22)9-13)27-7-6-24-19(20(27)26-11)25-10-12-2-4-14(5-3-12)31(23,29)30/h2-9,28H,10H2,1H3,(H,24,25)(H2,23,29,30)
InChIKeyBNGLSJJIRDHQDY-UHFFFAOYSA-N
XLogP2.95
TPSA122.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(3,5-difluoro-4-hydroxyphenyl)-2-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[3-(3,5-difluoro-4-hydroxyphenyl)-2-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide (CID 135998282) is 4-[[[3-(3,5-difluoro-4-hydroxyphenyl)-2-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[3-(3,5-difluoro-4-hydroxyphenyl)-2-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[3-(3,5-difluoro-4-hydroxyphenyl)-2-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide is Cc1nc2c(NCc3ccc(S(N)(=O)=O)cc3)nccn2c1-c1cc(F)c(O)c(F)c1.
What is the InChIKey of 4-[[[3-(3,5-difluoro-4-hydroxyphenyl)-2-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide?
The InChIKey is BNGLSJJIRDHQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O3S/c1-11-17(13-8-15(21)18(28)16(22)9-13)27-7-6-24-19(20(27)26-11)25-10-12-2-4-14(5-3-12)31(23,29)30/h2-9,28H,10H2,1H3,(H,24,25)(H2,23,29,30).
What are the key properties of 4-[[[3-(3,5-difluoro-4-hydroxyphenyl)-2-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide?
4-[[[3-(3,5-difluoro-4-hydroxyphenyl)-2-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide has a molecular weight of 445.45 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(3,5-difluoro-4-hydroxyphenyl)-2-methylimidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 135998282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).