3-methyl-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1-benzofuran-2-carboxylic acid

C22H24N2O5S — CID 4286746

IUPAC3-methyl-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1-benzofuran-2-carboxylic acid
SMILESCc1cccc(N2CCN(S(=O)(=O)c3ccc4oc(C(=O)O)c(C)c4c3)CC2C)c1
InChIInChI=1S/C22H24N2O5S/c1-14-5-4-6-17(11-14)24-10-9-23(13-15(24)2)30(27,28)18-7-8-20-19(12-18)16(3)21(29-20)22(25)26/h4-8,11-12,15H,9-10,13H2,1-3H3,(H,25,26)
InChIKeyRAPVIIGZSUMSBA-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.65
Rot. Bonds4

About 3-methyl-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1-benzofuran-2-carboxylic acid

3-methyl-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1-benzofuran-2-carboxylic acid (PubChem CID 4286746) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-methyl-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1-benzofuran-2-carboxylic acid
PubChem CID4286746
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name3-methyl-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1-benzofuran-2-carboxylic acid
SMILESCc1cccc(N2CCN(S(=O)(=O)c3ccc4oc(C(=O)O)c(C)c4c3)CC2C)c1
InChIInChI=1S/C22H24N2O5S/c1-14-5-4-6-17(11-14)24-10-9-23(13-15(24)2)30(27,28)18-7-8-20-19(12-18)16(3)21(29-20)22(25)26/h4-8,11-12,15H,9-10,13H2,1-3H3,(H,25,26)
InChIKeyRAPVIIGZSUMSBA-UHFFFAOYSA-N
XLogP3.65
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(benzenesulfonyl)-2-methyl-1-(3-methylphenyl)piperazine
CID 3406889
4-(3-bromophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine
CID 3393919
4-(3-chloro-4-fluorophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine
CID 3315256
1,4-dimethyl-6-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylquinoxaline-2,3-dione
CID 3244269
(2R)-2-methyl-1-(3-methylphenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 7042227
1-[7-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 100891566
2-methyl-4-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1,3-oxazole
CID 92505236
4-(2-fluorophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine
CID 23741901
2-methyl-1-(3-methylphenyl)-4-thiophen-2-ylsulfonylpiperazine
CID 4538990
[1,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 53068623
5-chlorosulfonyl-3-methyl-1-benzofuran-2-carboxylic acid
CID 53212392
6-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzoxazol-2-one
CID 100890652

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1-benzofuran-2-carboxylic acid (CID 4286746) is 3-methyl-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1-benzofuran-2-carboxylic acid is Cc1cccc(N2CCN(S(=O)(=O)c3ccc4oc(C(=O)O)c(C)c4c3)CC2C)c1.
What is the InChIKey of 3-methyl-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1-benzofuran-2-carboxylic acid?
The InChIKey is RAPVIIGZSUMSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-14-5-4-6-17(11-14)24-10-9-23(13-15(24)2)30(27,28)18-7-8-20-19(12-18)16(3)21(29-20)22(25)26/h4-8,11-12,15H,9-10,13H2,1-3H3,(H,25,26).
What are the key properties of 3-methyl-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1-benzofuran-2-carboxylic acid?
3-methyl-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1-benzofuran-2-carboxylic acid has a molecular weight of 428.51 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 4286746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).