2-[6-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]benzimidazol-1-yl]acetic acid

C22H26N4O5S — CID 59232361

IUPAC2-[6-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]benzimidazol-1-yl]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc4ncn(CC(=O)O)c4c3)CC2)cc1
InChIInChI=1S/C22H26N4O5S/c1-16(2)31-18-4-6-19(7-5-18)32(29,30)26-11-9-24(10-12-26)17-3-8-20-21(13-17)25(15-23-20)14-22(27)28/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,27,28)
InChIKeyGYVLMJRDBQREPK-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.42
Rot. Bonds7

About 2-[6-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]benzimidazol-1-yl]acetic acid

2-[6-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]benzimidazol-1-yl]acetic acid (PubChem CID 59232361) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is 2-[6-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]benzimidazol-1-yl]acetic acid
PubChem CID59232361
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name2-[6-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]benzimidazol-1-yl]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc4ncn(CC(=O)O)c4c3)CC2)cc1
InChIInChI=1S/C22H26N4O5S/c1-16(2)31-18-4-6-19(7-5-18)32(29,30)26-11-9-24(10-12-26)17-3-8-20-21(13-17)25(15-23-20)14-22(27)28/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,27,28)
InChIKeyGYVLMJRDBQREPK-UHFFFAOYSA-N
XLogP2.42
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[6-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]benzimidazol-1-yl]acetic acid (CID 59232361) is 2-[6-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[6-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[6-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]benzimidazol-1-yl]acetic acid is CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc4ncn(CC(=O)O)c4c3)CC2)cc1.
What is the InChIKey of 2-[6-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]benzimidazol-1-yl]acetic acid?
The InChIKey is GYVLMJRDBQREPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-16(2)31-18-4-6-19(7-5-18)32(29,30)26-11-9-24(10-12-26)17-3-8-20-21(13-17)25(15-23-20)14-22(27)28/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,27,28).
What are the key properties of 2-[6-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]benzimidazol-1-yl]acetic acid?
2-[6-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]benzimidazol-1-yl]acetic acid has a molecular weight of 458.54 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 59232361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).