3-[(4-hydroxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid

C14H21N3O7S2 — CID 66870713

IUPAC3-[(4-hydroxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
SMILESCS(=O)(=O)N1CCN(C(CNS(=O)(=O)c2ccc(O)cc2)C(=O)O)CC1
InChIInChI=1S/C14H21N3O7S2/c1-25(21,22)17-8-6-16(7-9-17)13(14(19)20)10-15-26(23,24)12-4-2-11(18)3-5-12/h2-5,13,15,18H,6-10H2,1H3,(H,19,20)
InChIKeyCKMQCAREONWELE-UHFFFAOYSA-N
MW407.47 g/mol
LogP-1.30
Rot. Bonds7

About 3-[(4-hydroxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid

3-[(4-hydroxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid (PubChem CID 66870713) has the molecular formula C14H21N3O7S2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-[(4-hydroxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-[(4-hydroxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
PubChem CID66870713
Molecular FormulaC14H21N3O7S2
Molecular Weight407.47 g/mol
Exact Mass407.08
IUPAC Name3-[(4-hydroxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
SMILESCS(=O)(=O)N1CCN(C(CNS(=O)(=O)c2ccc(O)cc2)C(=O)O)CC1
InChIInChI=1S/C14H21N3O7S2/c1-25(21,22)17-8-6-16(7-9-17)13(14(19)20)10-15-26(23,24)12-4-2-11(18)3-5-12/h2-5,13,15,18H,6-10H2,1H3,(H,19,20)
InChIKeyCKMQCAREONWELE-UHFFFAOYSA-N
XLogP-1.30
TPSA144.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-[(4-hydroxyphenyl)sulfonylamino]-1-methoxy-1-oxopropan-2-yl]piperazine-1-carboxylic acid
CID 66870567
(2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid
CID 71115422
methyl 3-[(4-hydroxyphenyl)sulfonylamino]-2-morpholin-4-ylpropanoate
CID 67494614
methyl (2S)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate
CID 86675012
methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[(2-phenyl-4-pyridinyl)methoxy]phenyl]sulfonylamino]propanoate
CID 86675020
3-(methylamino)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 67057043
3-[(4-hydroxybenzoyl)amino]-2-(4-propylsulfonylpiperazin-1-yl)propanoic acid
CID 70375675
(2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanoic acid
CID 66870901
3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 157335560
2-(4-methylsulfonylpiperazin-1-yl)-6-oxohexanoic acid
CID 141440981
(2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 67056980
4-(2-methylpropylsulfamoyl)benzoic acid
CID 611819

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
The IUPAC name of 3-[(4-hydroxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid (CID 66870713) is 3-[(4-hydroxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for 3-[(4-hydroxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
The canonical SMILES for 3-[(4-hydroxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid is CS(=O)(=O)N1CCN(C(CNS(=O)(=O)c2ccc(O)cc2)C(=O)O)CC1.
What is the InChIKey of 3-[(4-hydroxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
The InChIKey is CKMQCAREONWELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O7S2/c1-25(21,22)17-8-6-16(7-9-17)13(14(19)20)10-15-26(23,24)12-4-2-11(18)3-5-12/h2-5,13,15,18H,6-10H2,1H3,(H,19,20).
What are the key properties of 3-[(4-hydroxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
3-[(4-hydroxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid has a molecular weight of 407.47 g/mol, XLogP of -1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 66870713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).