3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]sulfonyl-4-methylbenzoic acid

C20H24N2O7S2 — CID 6486845

IUPAC3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]sulfonyl-4-methylbenzoic acid
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(=O)O)ccc2C)CC1
InChIInChI=1S/C20H24N2O7S2/c1-14-4-7-17(29-3)19(12-14)31(27,28)22-10-8-21(9-11-22)30(25,26)18-13-16(20(23)24)6-5-15(18)2/h4-7,12-13H,8-11H2,1-3H3,(H,23,24)
InChIKeyDKYLPOXZTGQLHM-UHFFFAOYSA-N
MW468.55 g/mol
LogP1.71
Rot. Bonds6

About 3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]sulfonyl-4-methylbenzoic acid

3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]sulfonyl-4-methylbenzoic acid (PubChem CID 6486845) has the molecular formula C20H24N2O7S2 and a molecular weight of 468.55 g/mol. Its IUPAC name is 3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]sulfonyl-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]sulfonyl-4-methylbenzoic acid
PubChem CID6486845
Molecular FormulaC20H24N2O7S2
Molecular Weight468.55 g/mol
Exact Mass468.10
IUPAC Name3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]sulfonyl-4-methylbenzoic acid
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(=O)O)ccc2C)CC1
InChIInChI=1S/C20H24N2O7S2/c1-14-4-7-17(29-3)19(12-14)31(27,28)22-10-8-21(9-11-22)30(25,26)18-13-16(20(23)24)6-5-15(18)2/h4-7,12-13H,8-11H2,1-3H3,(H,23,24)
InChIKeyDKYLPOXZTGQLHM-UHFFFAOYSA-N
XLogP1.71
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-Methoxy-3-(4-thiomorpholinylsulfonyl)benzoic acid
CID 6462652
4-Methoxy-3-(morpholine-4-sulfonyl)benzoic acid
CID 767913
(3-Fluoro-4-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 2631185
(4-Methylphenyl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 7438553
(2,5-Dimethylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 24818025
3-(Diethylsulfamoyl)-4-methoxybenzoic acid
CID 794499
3-(4-Methylpiperazino)sulfonylbenzoic acid p-cumenyl ester
CID 24817938
3-{[2-(Dimethylamino)ethyl]sulfamoyl}-4-methoxybenzoic acid
CID 2392364
[4-(2-Methoxy-2-oxoethyl)phenyl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 24980242
N,N-diethyl-2-methoxy-5-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonamide
CID 15727886
(4-Tert-butylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 24979628
3-(4-Acetylpiperazino)sulfonylbenzoic acid p-anisyl ester
CID 24982990

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]sulfonyl-4-methylbenzoic acid?
The IUPAC name of 3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]sulfonyl-4-methylbenzoic acid (CID 6486845) is 3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]sulfonyl-4-methylbenzoic acid.
What is the SMILES notation for 3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]sulfonyl-4-methylbenzoic acid?
The canonical SMILES for 3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]sulfonyl-4-methylbenzoic acid is COc1ccc(C)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(=O)O)ccc2C)CC1.
What is the InChIKey of 3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]sulfonyl-4-methylbenzoic acid?
The InChIKey is DKYLPOXZTGQLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7S2/c1-14-4-7-17(29-3)19(12-14)31(27,28)22-10-8-21(9-11-22)30(25,26)18-13-16(20(23)24)6-5-15(18)2/h4-7,12-13H,8-11H2,1-3H3,(H,23,24).
What are the key properties of 3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]sulfonyl-4-methylbenzoic acid?
3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]sulfonyl-4-methylbenzoic acid has a molecular weight of 468.55 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]sulfonyl-4-methylbenzoic acid is sourced from PubChem (CID 6486845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).