2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid

C20H25N3O4S — CID 50780938

IUPAC2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C)CC3)cc2C(=O)O)cc1C
InChIInChI=1S/C20H25N3O4S/c1-14-4-6-17(12-15(14)2)28(26,27)21-19-7-5-16(13-18(19)20(24)25)23-10-8-22(3)9-11-23/h4-7,12-13,21H,8-11H2,1-3H3,(H,24,25)
InChIKeyJUBCFDZXEMRWCF-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.55
Rot. Bonds5

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

2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid (PubChem CID 50780938) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid
PubChem CID50780938
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C)CC3)cc2C(=O)O)cc1C
InChIInChI=1S/C20H25N3O4S/c1-14-4-6-17(12-15(14)2)28(26,27)21-19-7-5-16(13-18(19)20(24)25)23-10-8-22(3)9-11-23/h4-7,12-13,21H,8-11H2,1-3H3,(H,24,25)
InChIKeyJUBCFDZXEMRWCF-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid
CID 46325325
2-[(4-chlorophenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146057692
2-[(2-acetamido-5-methylphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 46325375
2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 46325306
5-(azepan-1-yl)-2-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46325313
3-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid
CID 60603862
2-acetamido-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 50782983
5-[4-(3-methylphenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
CID 46325240
2-[[4-(2-methylpropyl)phenyl]sulfonylamino]-5-pyrrolidin-1-ylbenzoic acid
CID 46325343
5-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50780906
2-(benzenesulfonamido)-5-morpholin-4-ylbenzoic acid
CID 45302820
3,4-dimethyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide
CID 110405209

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid?
The IUPAC name of 2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid (CID 50780938) is 2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C)CC3)cc2C(=O)O)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid?
The InChIKey is JUBCFDZXEMRWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-14-4-6-17(12-15(14)2)28(26,27)21-19-7-5-16(13-18(19)20(24)25)23-10-8-22(3)9-11-23/h4-7,12-13,21H,8-11H2,1-3H3,(H,24,25).
What are the key properties of 2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid?
2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid has a molecular weight of 403.50 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 50780938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).