4-methyl-N-[4-[[3-(2-phenoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]benzenesulfonamide

C31H25N5O3S — CID 46943717

IUPAC4-methyl-N-[4-[[3-(2-phenoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Nc3nccn4c(-c5ccccc5Oc5ccccc5)cnc34)cc2)cc1
InChIInChI=1S/C31H25N5O3S/c1-22-11-17-26(18-12-22)40(37,38)35-24-15-13-23(14-16-24)34-30-31-33-21-28(36(31)20-19-32-30)27-9-5-6-10-29(27)39-25-7-3-2-4-8-25/h2-21,35H,1H3,(H,32,34)
InChIKeyYVXJRSSNMRQUQJ-UHFFFAOYSA-N
MW547.64 g/mol
LogP7.04
Rot. Bonds8

About 4-methyl-N-[4-[[3-(2-phenoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]benzenesulfonamide

4-methyl-N-[4-[[3-(2-phenoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]benzenesulfonamide (PubChem CID 46943717) has the molecular formula C31H25N5O3S and a molecular weight of 547.64 g/mol. Its IUPAC name is 4-methyl-N-[4-[[3-(2-phenoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[4-[[3-(2-phenoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]benzenesulfonamide
PubChem CID46943717
Molecular FormulaC31H25N5O3S
Molecular Weight547.64 g/mol
Exact Mass547.17
IUPAC Name4-methyl-N-[4-[[3-(2-phenoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Nc3nccn4c(-c5ccccc5Oc5ccccc5)cnc34)cc2)cc1
InChIInChI=1S/C31H25N5O3S/c1-22-11-17-26(18-12-22)40(37,38)35-24-15-13-23(14-16-24)34-30-31-33-21-28(36(31)20-19-32-30)27-9-5-6-10-29(27)39-25-7-3-2-4-8-25/h2-21,35H,1H3,(H,32,34)
InChIKeyYVXJRSSNMRQUQJ-UHFFFAOYSA-N
XLogP7.04
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.64
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[[3-(2-phenoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[4-[[3-(2-phenoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]benzenesulfonamide (CID 46943717) is 4-methyl-N-[4-[[3-(2-phenoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[4-[[3-(2-phenoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[4-[[3-(2-phenoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(Nc3nccn4c(-c5ccccc5Oc5ccccc5)cnc34)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-[[3-(2-phenoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is YVXJRSSNMRQUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O3S/c1-22-11-17-26(18-12-22)40(37,38)35-24-15-13-23(14-16-24)34-30-31-33-21-28(36(31)20-19-32-30)27-9-5-6-10-29(27)39-25-7-3-2-4-8-25/h2-21,35H,1H3,(H,32,34).
What are the key properties of 4-methyl-N-[4-[[3-(2-phenoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]benzenesulfonamide?
4-methyl-N-[4-[[3-(2-phenoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 547.64 g/mol, XLogP of 7.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[[3-(2-phenoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 46943717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).