5-(methanesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid

C13H19N3O4S — CID 50766134

IUPAC5-(methanesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid
SMILESCN1CCN(c2ccc(NS(C)(=O)=O)cc2C(=O)O)CC1
InChIInChI=1S/C13H19N3O4S/c1-15-5-7-16(8-6-15)12-4-3-10(14-21(2,19)20)9-11(12)13(17)18/h3-4,9,14H,5-8H2,1-2H3,(H,17,18)
InChIKeyGTJLPENEQZHIPP-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.51
Rot. Bonds4

About 5-(methanesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid

5-(methanesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid (PubChem CID 50766134) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 5-(methanesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-(methanesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid
PubChem CID50766134
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name5-(methanesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid
SMILESCN1CCN(c2ccc(NS(C)(=O)=O)cc2C(=O)O)CC1
InChIInChI=1S/C13H19N3O4S/c1-15-5-7-16(8-6-15)12-4-3-10(14-21(2,19)20)9-11(12)13(17)18/h3-4,9,14H,5-8H2,1-2H3,(H,17,18)
InChIKeyGTJLPENEQZHIPP-UHFFFAOYSA-N
XLogP0.51
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(methanesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid?
The IUPAC name of 5-(methanesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid (CID 50766134) is 5-(methanesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 5-(methanesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 5-(methanesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid is CN1CCN(c2ccc(NS(C)(=O)=O)cc2C(=O)O)CC1.
What is the InChIKey of 5-(methanesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid?
The InChIKey is GTJLPENEQZHIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-15-5-7-16(8-6-15)12-4-3-10(14-21(2,19)20)9-11(12)13(17)18/h3-4,9,14H,5-8H2,1-2H3,(H,17,18).
What are the key properties of 5-(methanesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid?
5-(methanesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid has a molecular weight of 313.38 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methanesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 50766134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).