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

C20H25N3O4S — CID 46291737

IUPAC3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(C)CC2)c(C)c1
InChIInChI=1S/C20H25N3O4S/c1-14-4-7-19(15(2)12-14)28(26,27)21-17-13-16(20(24)25)5-6-18(17)23-10-8-22(3)9-11-23/h4-7,12-13,21H,8-11H2,1-3H3,(H,24,25)
InChIKeySVCIURCGINLNOA-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.55
Rot. Bonds5

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

3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid (PubChem CID 46291737) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid
PubChem CID46291737
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(C)CC2)c(C)c1
InChIInChI=1S/C20H25N3O4S/c1-14-4-7-19(15(2)12-14)28(26,27)21-17-13-16(20(24)25)5-6-18(17)23-10-8-22(3)9-11-23/h4-7,12-13,21H,8-11H2,1-3H3,(H,24,25)
InChIKeySVCIURCGINLNOA-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

3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid
CID 46291907
3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 46291928
3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767031
3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054269
2,4-dimethyl-N-[2-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 46333360
3-[(2,4-dimethylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059395
3-[(2-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid
CID 50767039
3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46285212
3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054110
3-[(3-fluorophenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46291743
4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 46291912
3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50766496

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid?
The IUPAC name of 3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid (CID 46291737) is 3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid is Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(C)CC2)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid?
The InChIKey is SVCIURCGINLNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-14-4-7-19(15(2)12-14)28(26,27)21-17-13-16(20(24)25)5-6-18(17)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 3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid?
3-[(2,4-dimethylphenyl)sulfonylamino]-4-(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 3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 46291737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).