2-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]acetic acid

C14H20N2O4S — CID 58754957

IUPAC2-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(S(=O)(=O)CCN2CCNCC2)cc1
InChIInChI=1S/C14H20N2O4S/c17-14(18)11-12-1-3-13(4-2-12)21(19,20)10-9-16-7-5-15-6-8-16/h1-4,15H,5-11H2,(H,17,18)
InChIKeyDTOVRLQYIZHPTQ-UHFFFAOYSA-N
MW312.39 g/mol
LogP-0.01
Rot. Bonds6

About 2-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]acetic acid

2-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]acetic acid (PubChem CID 58754957) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]acetic acid
PubChem CID58754957
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(S(=O)(=O)CCN2CCNCC2)cc1
InChIInChI=1S/C14H20N2O4S/c17-14(18)11-12-1-3-13(4-2-12)21(19,20)10-9-16-7-5-15-6-8-16/h1-4,15H,5-11H2,(H,17,18)
InChIKeyDTOVRLQYIZHPTQ-UHFFFAOYSA-N
XLogP-0.01
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]phenyl]acetic acid
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1-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepane
CID 43162521
1-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 37404700
2-(4-sulfophenyl)acetic acid
CID 5205069
acetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid
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2-[4-[2-(1,3-diazinan-5-yl)ethylsulfonyl]phenyl]acetic acid;ethane
CID 90879430
2-[4-(3-methylbutylsulfonyl)phenyl]acetic acid
CID 43440376
2-[4-[2-(trifluoromethylsulfanyl)ethylsulfonyl]phenyl]acetic acid
CID 116615991
2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenyl]acetic acid
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1-[2-(3-methoxyphenyl)sulfonylethyl]piperazine
CID 98035714
1-[2-(benzenesulfonyl)ethyl]pyrrolidine;hydrochloride
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CID 115942726

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]acetic acid (CID 58754957) is 2-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]acetic acid is O=C(O)Cc1ccc(S(=O)(=O)CCN2CCNCC2)cc1.
What is the InChIKey of 2-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]acetic acid?
The InChIKey is DTOVRLQYIZHPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c17-14(18)11-12-1-3-13(4-2-12)21(19,20)10-9-16-7-5-15-6-8-16/h1-4,15H,5-11H2,(H,17,18).
What are the key properties of 2-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]acetic acid?
2-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]acetic acid has a molecular weight of 312.39 g/mol, XLogP of -0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]acetic acid is sourced from PubChem (CID 58754957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).