5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(methanesulfonamido)benzoic acid

C20H25N3O4S — CID 50781041

IUPAC5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(methanesulfonamido)benzoic acid
SMILESCc1cccc(N2CCN(c3ccc(NS(C)(=O)=O)c(C(=O)O)c3)CC2)c1C
InChIInChI=1S/C20H25N3O4S/c1-14-5-4-6-19(15(14)2)23-11-9-22(10-12-23)16-7-8-18(21-28(3,26)27)17(13-16)20(24)25/h4-8,13,21H,9-12H2,1-3H3,(H,24,25)
InChIKeyDAYGTMXWDWWRNJ-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.70
Rot. Bonds5

About 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(methanesulfonamido)benzoic acid

5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(methanesulfonamido)benzoic acid (PubChem CID 50781041) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(methanesulfonamido)benzoic acid.

Molecular Properties

Compound Name5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(methanesulfonamido)benzoic acid
PubChem CID50781041
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(methanesulfonamido)benzoic acid
SMILESCc1cccc(N2CCN(c3ccc(NS(C)(=O)=O)c(C(=O)O)c3)CC2)c1C
InChIInChI=1S/C20H25N3O4S/c1-14-5-4-6-19(15(14)2)23-11-9-22(10-12-23)16-7-8-18(21-28(3,26)27)17(13-16)20(24)25/h4-8,13,21H,9-12H2,1-3H3,(H,24,25)
InChIKeyDAYGTMXWDWWRNJ-UHFFFAOYSA-N
XLogP2.70
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitrosobenzoic acid
CID 153403439
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid
CID 50782215
5-[4-(3-methylphenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
CID 46325240
2-(methanesulfonamido)-5-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50780998
2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid
CID 50780938
N-[4-(4-acetylpiperazin-1-yl)-2-methylphenyl]methanesulfonamide
CID 21278904
5-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057888
2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid
CID 46325325
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46291639
1-(2,3-dimethylphenyl)-4-[6-(dimethylsulfamoylamino)-3-pyridinyl]piperazine
CID 113029435
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(propanoylamino)benzoic acid
CID 50782232
5-(azepan-1-yl)-2-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46325313

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(methanesulfonamido)benzoic acid?
The IUPAC name of 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(methanesulfonamido)benzoic acid (CID 50781041) is 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(methanesulfonamido)benzoic acid.
What is the SMILES notation for 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(methanesulfonamido)benzoic acid?
The canonical SMILES for 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(methanesulfonamido)benzoic acid is Cc1cccc(N2CCN(c3ccc(NS(C)(=O)=O)c(C(=O)O)c3)CC2)c1C.
What is the InChIKey of 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(methanesulfonamido)benzoic acid?
The InChIKey is DAYGTMXWDWWRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-14-5-4-6-19(15(14)2)23-11-9-22(10-12-23)16-7-8-18(21-28(3,26)27)17(13-16)20(24)25/h4-8,13,21H,9-12H2,1-3H3,(H,24,25).
What are the key properties of 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(methanesulfonamido)benzoic acid?
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(methanesulfonamido)benzoic acid has a molecular weight of 403.50 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(methanesulfonamido)benzoic acid is sourced from PubChem (CID 50781041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).