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

C12H15FN2O4S — CID 22012947

IUPAC2-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
SMILESCN1CCN(S(=O)(=O)c2ccc(F)c(C(=O)O)c2)CC1
InChIInChI=1S/C12H15FN2O4S/c1-14-4-6-15(7-5-14)20(18,19)9-2-3-11(13)10(8-9)12(16)17/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKeyTWHOPPVZRQGQPO-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.46
Rot. Bonds3

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

2-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid (PubChem CID 22012947) has the molecular formula C12H15FN2O4S and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
PubChem CID22012947
Molecular FormulaC12H15FN2O4S
Molecular Weight302.33 g/mol
Exact Mass302.07
IUPAC Name2-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
SMILESCN1CCN(S(=O)(=O)c2ccc(F)c(C(=O)O)c2)CC1
InChIInChI=1S/C12H15FN2O4S/c1-14-4-6-15(7-5-14)20(18,19)9-2-3-11(13)10(8-9)12(16)17/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKeyTWHOPPVZRQGQPO-UHFFFAOYSA-N
XLogP0.46
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 22012946
5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluorobenzoic acid
CID 79188553
1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylpiperazine
CID 43845541
2-fluoro-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 20506103
5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzoic acid
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2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
CID 62988361
2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid
CID 61073207
2-fluoro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid
CID 45292563
[2-fluoro-5-(4-methylpiperazin-1-yl)sulfonylphenyl]methanamine
CID 28716722
5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
CID 124683086
2-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 68677744
3-bromo-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 79575723

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 2-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid (CID 22012947) is 2-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 2-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid is CN1CCN(S(=O)(=O)c2ccc(F)c(C(=O)O)c2)CC1.
What is the InChIKey of 2-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
The InChIKey is TWHOPPVZRQGQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4S/c1-14-4-6-15(7-5-14)20(18,19)9-2-3-11(13)10(8-9)12(16)17/h2-3,8H,4-7H2,1H3,(H,16,17).
What are the key properties of 2-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
2-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid has a molecular weight of 302.33 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 22012947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).