2-[2-(phenylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid

C28H31N3O7S — CID 134157343

IUPAC2-[2-(phenylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)Nc4ccccc4)c(OCC(=O)O)c3)CC2)cc1
InChIInChI=1S/C28H31N3O7S/c1-20(2)38-23-9-11-24(12-10-23)39(35,36)31-16-14-30(15-17-31)22-8-13-25(26(18-22)37-19-27(32)33)28(34)29-21-6-4-3-5-7-21/h3-13,18,20H,14-17,19H2,1-2H3,(H,29,34)(H,32,33)
InChIKeyBEXZZKBRANZIJB-UHFFFAOYSA-N
MW553.64 g/mol
LogP3.70
Rot. Bonds10

About 2-[2-(phenylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid

2-[2-(phenylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid (PubChem CID 134157343) has the molecular formula C28H31N3O7S and a molecular weight of 553.64 g/mol. Its IUPAC name is 2-[2-(phenylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(phenylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid
PubChem CID134157343
Molecular FormulaC28H31N3O7S
Molecular Weight553.64 g/mol
Exact Mass553.19
IUPAC Name2-[2-(phenylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)Nc4ccccc4)c(OCC(=O)O)c3)CC2)cc1
InChIInChI=1S/C28H31N3O7S/c1-20(2)38-23-9-11-24(12-10-23)39(35,36)31-16-14-30(15-17-31)22-8-13-25(26(18-22)37-19-27(32)33)28(34)29-21-6-4-3-5-7-21/h3-13,18,20H,14-17,19H2,1-2H3,(H,29,34)(H,32,33)
InChIKeyBEXZZKBRANZIJB-UHFFFAOYSA-N
XLogP3.70
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-phenyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid
CID 134132925
2-[2-(furan-2-ylmethylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid
CID 134145262
2-[5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-2-(pyridine-3-carbonylamino)phenoxy]acetic acid
CID 134154521
methyl 2-[2-bromo-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetate
CID 59232305
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-4-propan-2-yloxybenzamide
CID 4951892
[3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]methyl formate
CID 159866796
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methylpropoxy)benzamide
CID 4945392
2-(2-ethoxyethoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 17122736
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-ethoxyethoxy)benzamide
CID 17122780
2-[5-fluoro-2-(phenylcarbamoyl)phenoxy]acetic acid
CID 127053810
2-chloro-N-(4-methylphenyl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 4857710
2-methyl-5-(4-methylpiperazin-1-yl)sulfonyl-N-(3-propan-2-yloxyphenyl)benzamide
CID 99968936

Frequently Asked Questions

What is the IUPAC name of 2-[2-(phenylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-(phenylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid (CID 134157343) is 2-[2-(phenylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(phenylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-(phenylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid is CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)Nc4ccccc4)c(OCC(=O)O)c3)CC2)cc1.
What is the InChIKey of 2-[2-(phenylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid?
The InChIKey is BEXZZKBRANZIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O7S/c1-20(2)38-23-9-11-24(12-10-23)39(35,36)31-16-14-30(15-17-31)22-8-13-25(26(18-22)37-19-27(32)33)28(34)29-21-6-4-3-5-7-21/h3-13,18,20H,14-17,19H2,1-2H3,(H,29,34)(H,32,33).
What are the key properties of 2-[2-(phenylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid?
2-[2-(phenylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid has a molecular weight of 553.64 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(phenylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 134157343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).