2-[3-[4-(4-pyrido[3,4-b]pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]phenoxy]acetic acid

C25H23N5O5S — CID 143561697

IUPAC2-[3-[4-(4-pyrido[3,4-b]pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(-c2ccc(S(=O)(=O)N3CCN(c4cnc5cnccc5n4)CC3)cc2)c1
InChIInChI=1S/C25H23N5O5S/c31-25(32)17-35-20-3-1-2-19(14-20)18-4-6-21(7-5-18)36(33,34)30-12-10-29(11-13-30)24-16-27-23-15-26-9-8-22(23)28-24/h1-9,14-16H,10-13,17H2,(H,31,32)
InChIKeyGRMFAXFIXOFHKQ-UHFFFAOYSA-N
MW505.56 g/mol
LogP2.67
Rot. Bonds7

About 2-[3-[4-(4-pyrido[3,4-b]pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]phenoxy]acetic acid

2-[3-[4-(4-pyrido[3,4-b]pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]phenoxy]acetic acid (PubChem CID 143561697) has the molecular formula C25H23N5O5S and a molecular weight of 505.56 g/mol. Its IUPAC name is 2-[3-[4-(4-pyrido[3,4-b]pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(4-pyrido[3,4-b]pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]phenoxy]acetic acid
PubChem CID143561697
Molecular FormulaC25H23N5O5S
Molecular Weight505.56 g/mol
Exact Mass505.14
IUPAC Name2-[3-[4-(4-pyrido[3,4-b]pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(-c2ccc(S(=O)(=O)N3CCN(c4cnc5cnccc5n4)CC3)cc2)c1
InChIInChI=1S/C25H23N5O5S/c31-25(32)17-35-20-3-1-2-19(14-20)18-4-6-21(7-5-18)36(33,34)30-12-10-29(11-13-30)24-16-27-23-15-26-9-8-22(23)28-24/h1-9,14-16H,10-13,17H2,(H,31,32)
InChIKeyGRMFAXFIXOFHKQ-UHFFFAOYSA-N
XLogP2.67
TPSA125.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.56
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]quinoxaline
CID 33370889
4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine
CID 53071560
4-(3-methoxyphenyl)-6-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 53071564
2-[3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenoxy]acetic acid
CID 139618989
2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrazine
CID 18144515
4-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine
CID 131841726
formic acid;1-(3-phenylphenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 172910349
2-[3-(1H-imidazol-5-yl)phenoxy]acetic acid
CID 69090482
2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenoxy]acetamide
CID 100814431
2-[2-phenyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid
CID 134132925
N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]naphthalene-2-carboxamide
CID 42317966
(3-quinoxalin-2-ylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 56690922

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-pyrido[3,4-b]pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[4-(4-pyrido[3,4-b]pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]phenoxy]acetic acid (CID 143561697) is 2-[3-[4-(4-pyrido[3,4-b]pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[4-(4-pyrido[3,4-b]pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[4-(4-pyrido[3,4-b]pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]phenoxy]acetic acid is O=C(O)COc1cccc(-c2ccc(S(=O)(=O)N3CCN(c4cnc5cnccc5n4)CC3)cc2)c1.
What is the InChIKey of 2-[3-[4-(4-pyrido[3,4-b]pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]phenoxy]acetic acid?
The InChIKey is GRMFAXFIXOFHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O5S/c31-25(32)17-35-20-3-1-2-19(14-20)18-4-6-21(7-5-18)36(33,34)30-12-10-29(11-13-30)24-16-27-23-15-26-9-8-22(23)28-24/h1-9,14-16H,10-13,17H2,(H,31,32).
What are the key properties of 2-[3-[4-(4-pyrido[3,4-b]pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]phenoxy]acetic acid?
2-[3-[4-(4-pyrido[3,4-b]pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]phenoxy]acetic acid has a molecular weight of 505.56 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-pyrido[3,4-b]pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]phenoxy]acetic acid is sourced from PubChem (CID 143561697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).