2-chloro-4-fluoro-5-[(3R)-3-methylpiperazin-1-yl]sulfonylbenzoic acid

C12H14ClFN2O4S — CID 125448664

IUPAC2-chloro-4-fluoro-5-[(3R)-3-methylpiperazin-1-yl]sulfonylbenzoic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2cc(C(=O)O)c(Cl)cc2F)CCN1
InChIInChI=1S/C12H14ClFN2O4S/c1-7-6-16(3-2-15-7)21(19,20)11-4-8(12(17)18)9(13)5-10(11)14/h4-5,7,15H,2-3,6H2,1H3,(H,17,18)/t7-/m1/s1
InChIKeyVJKSPMJOIWKDRG-SSDOTTSWSA-N
MW336.77 g/mol
LogP1.16
Rot. Bonds3

About 2-chloro-4-fluoro-5-[(3R)-3-methylpiperazin-1-yl]sulfonylbenzoic acid

2-chloro-4-fluoro-5-[(3R)-3-methylpiperazin-1-yl]sulfonylbenzoic acid (PubChem CID 125448664) has the molecular formula C12H14ClFN2O4S and a molecular weight of 336.77 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[(3R)-3-methylpiperazin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-[(3R)-3-methylpiperazin-1-yl]sulfonylbenzoic acid
PubChem CID125448664
Molecular FormulaC12H14ClFN2O4S
Molecular Weight336.77 g/mol
Exact Mass336.03
IUPAC Name2-chloro-4-fluoro-5-[(3R)-3-methylpiperazin-1-yl]sulfonylbenzoic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2cc(C(=O)O)c(Cl)cc2F)CCN1
InChIInChI=1S/C12H14ClFN2O4S/c1-7-6-16(3-2-15-7)21(19,20)11-4-8(12(17)18)9(13)5-10(11)14/h4-5,7,15H,2-3,6H2,1H3,(H,17,18)/t7-/m1/s1
InChIKeyVJKSPMJOIWKDRG-SSDOTTSWSA-N
XLogP1.16
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-[(3R)-3-methylpiperazin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2-chloro-4-fluoro-5-[(3R)-3-methylpiperazin-1-yl]sulfonylbenzoic acid (CID 125448664) is 2-chloro-4-fluoro-5-[(3R)-3-methylpiperazin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-4-fluoro-5-[(3R)-3-methylpiperazin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-chloro-4-fluoro-5-[(3R)-3-methylpiperazin-1-yl]sulfonylbenzoic acid is C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)O)c(Cl)cc2F)CCN1.
What is the InChIKey of 2-chloro-4-fluoro-5-[(3R)-3-methylpiperazin-1-yl]sulfonylbenzoic acid?
The InChIKey is VJKSPMJOIWKDRG-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H14ClFN2O4S/c1-7-6-16(3-2-15-7)21(19,20)11-4-8(12(17)18)9(13)5-10(11)14/h4-5,7,15H,2-3,6H2,1H3,(H,17,18)/t7-/m1/s1.
What are the key properties of 2-chloro-4-fluoro-5-[(3R)-3-methylpiperazin-1-yl]sulfonylbenzoic acid?
2-chloro-4-fluoro-5-[(3R)-3-methylpiperazin-1-yl]sulfonylbenzoic acid has a molecular weight of 336.77 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-[(3R)-3-methylpiperazin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 125448664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).