(2R,3S)-1-(4-phenylphenyl)sulfonylpiperazine-2,3-dicarboxylic acid

C18H18N2O6S — CID 11223017

IUPAC(2R,3S)-1-(4-phenylphenyl)sulfonylpiperazine-2,3-dicarboxylic acid
SMILESO=C(O)[C@H]1NCCN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)O
InChIInChI=1S/C18H18N2O6S/c21-17(22)15-16(18(23)24)20(11-10-19-15)27(25,26)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-16,19H,10-11H2,(H,21,22)(H,23,24)/t15-,16+/m0/s1
InChIKeyNVDOAEUQMOJQDI-JKSUJKDBSA-N
MW390.42 g/mol
LogP0.85
Rot. Bonds5

About (2R,3S)-1-(4-phenylphenyl)sulfonylpiperazine-2,3-dicarboxylic acid

(2R,3S)-1-(4-phenylphenyl)sulfonylpiperazine-2,3-dicarboxylic acid (PubChem CID 11223017) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is (2R,3S)-1-(4-phenylphenyl)sulfonylpiperazine-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(2R,3S)-1-(4-phenylphenyl)sulfonylpiperazine-2,3-dicarboxylic acid
PubChem CID11223017
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Name(2R,3S)-1-(4-phenylphenyl)sulfonylpiperazine-2,3-dicarboxylic acid
SMILESO=C(O)[C@H]1NCCN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)O
InChIInChI=1S/C18H18N2O6S/c21-17(22)15-16(18(23)24)20(11-10-19-15)27(25,26)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-16,19H,10-11H2,(H,21,22)(H,23,24)/t15-,16+/m0/s1
InChIKeyNVDOAEUQMOJQDI-JKSUJKDBSA-N
XLogP0.85
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Biphenyl-4-sulfonylamino)-6-morpholin-4-yl-hex-4-ynoic acid
CID 9954304
N-[(1-{N-[(4-methylphenyl)sulfonyl]-L-valyl}piperidin-4-yl)carbonyl]-L-aspartic acid
CID 16400624
3-[4-(4-Butan-2-ylphenyl)sulfonyl-1-piperazinyl]butanoic acid
CID 4833565
(2S)-2-amino-3-[(4-phenylphenyl)sulfonylamino]butanedioic acid
CID 134149427
(2S)-2-amino-3-[(4-tert-butylphenyl)sulfonylamino]butanedioic acid
CID 134135313
(3S)-3-[(4-methylphenyl)sulfonylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 44284838
(2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 90758636
1-[4-(Trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 153909286
3-[(4-Phenylphenyl)sulfonylamino]-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]propanoic acid
CID 174487992
3-(Carboxymethylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 3984727
4-[[4-(4-Fluorophenyl)phenyl]sulfonyl-(3-oxo-3-piperazin-1-ylpropyl)amino]oxane-4-carboxylic acid
CID 18690094
1-(3-Fluoro-4-methylphenyl)sulfonylpiperazine-2-carboxylic acid
CID 65631600

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-(4-phenylphenyl)sulfonylpiperazine-2,3-dicarboxylic acid?
The IUPAC name of (2R,3S)-1-(4-phenylphenyl)sulfonylpiperazine-2,3-dicarboxylic acid (CID 11223017) is (2R,3S)-1-(4-phenylphenyl)sulfonylpiperazine-2,3-dicarboxylic acid.
What is the SMILES notation for (2R,3S)-1-(4-phenylphenyl)sulfonylpiperazine-2,3-dicarboxylic acid?
The canonical SMILES for (2R,3S)-1-(4-phenylphenyl)sulfonylpiperazine-2,3-dicarboxylic acid is O=C(O)[C@H]1NCCN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)O.
What is the InChIKey of (2R,3S)-1-(4-phenylphenyl)sulfonylpiperazine-2,3-dicarboxylic acid?
The InChIKey is NVDOAEUQMOJQDI-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H18N2O6S/c21-17(22)15-16(18(23)24)20(11-10-19-15)27(25,26)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-16,19H,10-11H2,(H,21,22)(H,23,24)/t15-,16+/m0/s1.
What are the key properties of (2R,3S)-1-(4-phenylphenyl)sulfonylpiperazine-2,3-dicarboxylic acid?
(2R,3S)-1-(4-phenylphenyl)sulfonylpiperazine-2,3-dicarboxylic acid has a molecular weight of 390.42 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-(4-phenylphenyl)sulfonylpiperazine-2,3-dicarboxylic acid is sourced from PubChem (CID 11223017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).