2,5-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid

C12H14Cl2N2O4S — CID 43514463

IUPAC2,5-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
SMILESCN1CCN(S(=O)(=O)c2cc(Cl)cc(C(=O)O)c2Cl)CC1
InChIInChI=1S/C12H14Cl2N2O4S/c1-15-2-4-16(5-3-15)21(19,20)10-7-8(13)6-9(11(10)14)12(17)18/h6-7H,2-5H2,1H3,(H,17,18)
InChIKeyOYILHHCXKLXTBO-UHFFFAOYSA-N
MW353.23 g/mol
LogP1.63
Rot. Bonds3

About 2,5-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid

2,5-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid (PubChem CID 43514463) has the molecular formula C12H14Cl2N2O4S and a molecular weight of 353.23 g/mol. Its IUPAC name is 2,5-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2,5-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
PubChem CID43514463
Molecular FormulaC12H14Cl2N2O4S
Molecular Weight353.23 g/mol
Exact Mass352.01
IUPAC Name2,5-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
SMILESCN1CCN(S(=O)(=O)c2cc(Cl)cc(C(=O)O)c2Cl)CC1
InChIInChI=1S/C12H14Cl2N2O4S/c1-15-2-4-16(5-3-15)21(19,20)10-7-8(13)6-9(11(10)14)12(17)18/h6-7H,2-5H2,1H3,(H,17,18)
InChIKeyOYILHHCXKLXTBO-UHFFFAOYSA-N
XLogP1.63
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 2,5-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid (CID 43514463) is 2,5-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2,5-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 2,5-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid is CN1CCN(S(=O)(=O)c2cc(Cl)cc(C(=O)O)c2Cl)CC1.
What is the InChIKey of 2,5-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
The InChIKey is OYILHHCXKLXTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O4S/c1-15-2-4-16(5-3-15)21(19,20)10-7-8(13)6-9(11(10)14)12(17)18/h6-7H,2-5H2,1H3,(H,17,18).
What are the key properties of 2,5-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
2,5-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid has a molecular weight of 353.23 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 43514463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).