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

C27H31N3O8S — CID 134145262

IUPAC2-[2-(furan-2-ylmethylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)NCc4ccco4)c(OCC(=O)O)c3)CC2)cc1
InChIInChI=1S/C27H31N3O8S/c1-19(2)38-21-6-8-23(9-7-21)39(34,35)30-13-11-29(12-14-30)20-5-10-24(25(16-20)37-18-26(31)32)27(33)28-17-22-4-3-15-36-22/h3-10,15-16,19H,11-14,17-18H2,1-2H3,(H,28,33)(H,31,32)
InChIKeyHTOIKQLPWDVHOT-UHFFFAOYSA-N
MW557.63 g/mol
LogP2.97
Rot. Bonds11

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

2-[2-(furan-2-ylmethylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid (PubChem CID 134145262) has the molecular formula C27H31N3O8S and a molecular weight of 557.63 g/mol. Its IUPAC name is 2-[2-(furan-2-ylmethylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(furan-2-ylmethylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid
PubChem CID134145262
Molecular FormulaC27H31N3O8S
Molecular Weight557.63 g/mol
Exact Mass557.18
IUPAC Name2-[2-(furan-2-ylmethylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)NCc4ccco4)c(OCC(=O)O)c3)CC2)cc1
InChIInChI=1S/C27H31N3O8S/c1-19(2)38-21-6-8-23(9-7-21)39(34,35)30-13-11-29(12-14-30)20-5-10-24(25(16-20)37-18-26(31)32)27(33)28-17-22-4-3-15-36-22/h3-10,15-16,19H,11-14,17-18H2,1-2H3,(H,28,33)(H,31,32)
InChIKeyHTOIKQLPWDVHOT-UHFFFAOYSA-N
XLogP2.97
TPSA138.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.63
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-(phenylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid
CID 134157343
2-[2-phenyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid
CID 134132925
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
1-(furan-2-ylmethyl)-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine
CID 113073924
2-[[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 4843575
5-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-2-methylbenzamide
CID 53281766
4-(4-formylpiperazin-1-yl)sulfonyl-N-(furan-2-ylmethyl)benzamide
CID 19258176
2-chloro-N-(furan-2-ylmethyl)-5-morpholin-4-ylsulfonylbenzamide
CID 1107138
3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(furan-2-ylmethyl)pyrazole-4-carboxamide
CID 53142789
2-chloro-N-(furan-2-ylmethyl)-5-thiomorpholin-4-ylsulfonylbenzamide
CID 46387560
N-(furan-2-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 1044182

Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-2-ylmethylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-(furan-2-ylmethylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid (CID 134145262) is 2-[2-(furan-2-ylmethylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(furan-2-ylmethylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-(furan-2-ylmethylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid is CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)NCc4ccco4)c(OCC(=O)O)c3)CC2)cc1.
What is the InChIKey of 2-[2-(furan-2-ylmethylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid?
The InChIKey is HTOIKQLPWDVHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O8S/c1-19(2)38-21-6-8-23(9-7-21)39(34,35)30-13-11-29(12-14-30)20-5-10-24(25(16-20)37-18-26(31)32)27(33)28-17-22-4-3-15-36-22/h3-10,15-16,19H,11-14,17-18H2,1-2H3,(H,28,33)(H,31,32).
What are the key properties of 2-[2-(furan-2-ylmethylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid?
2-[2-(furan-2-ylmethylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid has a molecular weight of 557.63 g/mol, XLogP of 2.97, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-2-ylmethylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 134145262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).