4-(benzenesulfonyl)-1-benzoylpiperazine-2-carboxylic acid

C18H18N2O5S — CID 44783605

IUPAC4-(benzenesulfonyl)-1-benzoylpiperazine-2-carboxylic acid
SMILESO=C(O)C1CN(S(=O)(=O)c2ccccc2)CCN1C(=O)c1ccccc1
InChIInChI=1S/C18H18N2O5S/c21-17(14-7-3-1-4-8-14)20-12-11-19(13-16(20)18(22)23)26(24,25)15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,22,23)
InChIKeyLDRFSKSPNIEXOC-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.29
Rot. Bonds4

About 4-(benzenesulfonyl)-1-benzoylpiperazine-2-carboxylic acid

4-(benzenesulfonyl)-1-benzoylpiperazine-2-carboxylic acid (PubChem CID 44783605) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-1-benzoylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(benzenesulfonyl)-1-benzoylpiperazine-2-carboxylic acid
PubChem CID44783605
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name4-(benzenesulfonyl)-1-benzoylpiperazine-2-carboxylic acid
SMILESO=C(O)C1CN(S(=O)(=O)c2ccccc2)CCN1C(=O)c1ccccc1
InChIInChI=1S/C18H18N2O5S/c21-17(14-7-3-1-4-8-14)20-12-11-19(13-16(20)18(22)23)26(24,25)15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,22,23)
InChIKeyLDRFSKSPNIEXOC-UHFFFAOYSA-N
XLogP1.29
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(benzenesulfonyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate
CID 44783646
4-(benzenesulfonyl)-1-(3,4-dichlorobenzoyl)piperazine-2-carboxamide
CID 69362944
1-benzoyl-N-(furan-2-ylmethyl)-4-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide
CID 68885177
[4-(benzenesulfonyl)piperazin-1-yl]-[(4R)-3-benzoyl-1,3-thiazolidin-4-yl]methanone
CID 55941492
(2S,4R)-4-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylic acid
CID 91572631
1-acetyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 166530321
ethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate
CID 40836445
methyl (2S)-4-(benzenesulfonyl)-1-methylsulfonylpiperazine-2-carboxylate
CID 7161589
3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexane
CID 77427931
(2S)-1-benzoyl-4-oxopiperidine-2-carboxylic acid
CID 14314235
4-(benzenesulfonyl)-N-methyl-1-propan-2-ylpiperazine-2-carboxamide
CID 175656886
(2S,4R)-1-acetyl-4-(benzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 71625064

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-1-benzoylpiperazine-2-carboxylic acid?
The IUPAC name of 4-(benzenesulfonyl)-1-benzoylpiperazine-2-carboxylic acid (CID 44783605) is 4-(benzenesulfonyl)-1-benzoylpiperazine-2-carboxylic acid.
What is the SMILES notation for 4-(benzenesulfonyl)-1-benzoylpiperazine-2-carboxylic acid?
The canonical SMILES for 4-(benzenesulfonyl)-1-benzoylpiperazine-2-carboxylic acid is O=C(O)C1CN(S(=O)(=O)c2ccccc2)CCN1C(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-1-benzoylpiperazine-2-carboxylic acid?
The InChIKey is LDRFSKSPNIEXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c21-17(14-7-3-1-4-8-14)20-12-11-19(13-16(20)18(22)23)26(24,25)15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,22,23).
What are the key properties of 4-(benzenesulfonyl)-1-benzoylpiperazine-2-carboxylic acid?
4-(benzenesulfonyl)-1-benzoylpiperazine-2-carboxylic acid has a molecular weight of 374.42 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-1-benzoylpiperazine-2-carboxylic acid is sourced from PubChem (CID 44783605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).