2-methyl-5-(4-phenylpiperazin-1-yl)sulfonylbenzoic acid

C18H20N2O4S — CID 45466358

IUPAC2-methyl-5-(4-phenylpiperazin-1-yl)sulfonylbenzoic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1C(=O)O
InChIInChI=1S/C18H20N2O4S/c1-14-7-8-16(13-17(14)18(21)22)25(23,24)20-11-9-19(10-12-20)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,21,22)
InChIKeyWQOBMTMDIJXLPM-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.20
Rot. Bonds4

About 2-methyl-5-(4-phenylpiperazin-1-yl)sulfonylbenzoic acid

2-methyl-5-(4-phenylpiperazin-1-yl)sulfonylbenzoic acid (PubChem CID 45466358) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-methyl-5-(4-phenylpiperazin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-methyl-5-(4-phenylpiperazin-1-yl)sulfonylbenzoic acid
PubChem CID45466358
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name2-methyl-5-(4-phenylpiperazin-1-yl)sulfonylbenzoic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1C(=O)O
InChIInChI=1S/C18H20N2O4S/c1-14-7-8-16(13-17(14)18(21)22)25(23,24)20-11-9-19(10-12-20)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,21,22)
InChIKeyWQOBMTMDIJXLPM-UHFFFAOYSA-N
XLogP2.20
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 1216990
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 28590325
2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate
CID 2369448
2-methyl-5-thiomorpholin-4-ylsulfonylbenzoic acid
CID 29266576
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 43079490
2-chloro-N-(4-methylphenyl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 4857710
2-chloro-N,N-bis(2-methoxyethyl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 25408393
2-methyl-5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]sulfonylbenzoic acid
CID 146133647
2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982783
2-(3-chloro-2-methylphenyl)-1-[2-fluoro-5-(4-phenylpiperazin-1-yl)sulfonylphenyl]ethanone
CID 157390737
5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methoxybenzoic acid
CID 27241577
2-chloro-5-(4-phenylpiperazin-1-yl)sulfonyl-N-pyridin-4-ylbenzamide
CID 24687022

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-phenylpiperazin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 2-methyl-5-(4-phenylpiperazin-1-yl)sulfonylbenzoic acid (CID 45466358) is 2-methyl-5-(4-phenylpiperazin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2-methyl-5-(4-phenylpiperazin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 2-methyl-5-(4-phenylpiperazin-1-yl)sulfonylbenzoic acid is Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-(4-phenylpiperazin-1-yl)sulfonylbenzoic acid?
The InChIKey is WQOBMTMDIJXLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-14-7-8-16(13-17(14)18(21)22)25(23,24)20-11-9-19(10-12-20)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,21,22).
What are the key properties of 2-methyl-5-(4-phenylpiperazin-1-yl)sulfonylbenzoic acid?
2-methyl-5-(4-phenylpiperazin-1-yl)sulfonylbenzoic acid has a molecular weight of 360.44 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-phenylpiperazin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 45466358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).