2-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid

C12H14ClFN2O4S — CID 68677744

IUPAC2-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
SMILESCN1CCN(S(=O)(=O)c2cc(C(=O)O)c(Cl)cc2F)CC1
InChIInChI=1S/C12H14ClFN2O4S/c1-15-2-4-16(5-3-15)21(19,20)11-6-8(12(17)18)9(13)7-10(11)14/h6-7H,2-5H2,1H3,(H,17,18)
InChIKeyKHMPRMSQTSBVCO-UHFFFAOYSA-N
MW336.77 g/mol
LogP1.11
Rot. Bonds3

About 2-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid

2-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid (PubChem CID 68677744) has the molecular formula C12H14ClFN2O4S and a molecular weight of 336.77 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
PubChem CID68677744
Molecular FormulaC12H14ClFN2O4S
Molecular Weight336.77 g/mol
Exact Mass336.03
IUPAC Name2-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
SMILESCN1CCN(S(=O)(=O)c2cc(C(=O)O)c(Cl)cc2F)CC1
InChIInChI=1S/C12H14ClFN2O4S/c1-15-2-4-16(5-3-15)21(19,20)11-6-8(12(17)18)9(13)7-10(11)14/h6-7H,2-5H2,1H3,(H,17,18)
InChIKeyKHMPRMSQTSBVCO-UHFFFAOYSA-N
XLogP1.11
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 2-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid (CID 68677744) is 2-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 2-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid is CN1CCN(S(=O)(=O)c2cc(C(=O)O)c(Cl)cc2F)CC1.
What is the InChIKey of 2-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
The InChIKey is KHMPRMSQTSBVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O4S/c1-15-2-4-16(5-3-15)21(19,20)11-6-8(12(17)18)9(13)7-10(11)14/h6-7H,2-5H2,1H3,(H,17,18).
What are the key properties of 2-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
2-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid has a molecular weight of 336.77 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 68677744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).