3-[(3-fluorophenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid

C18H20FN3O4S — CID 46291743

IUPAC3-[(3-fluorophenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid
SMILESCN1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C18H20FN3O4S/c1-21-7-9-22(10-8-21)17-6-5-13(18(23)24)11-16(17)20-27(25,26)15-4-2-3-14(19)12-15/h2-6,11-12,20H,7-10H2,1H3,(H,23,24)
InChIKeyJECFCKIXKTULNF-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.08
Rot. Bonds5

About 3-[(3-fluorophenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid

3-[(3-fluorophenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid (PubChem CID 46291743) has the molecular formula C18H20FN3O4S and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-[(3-fluorophenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid
PubChem CID46291743
Molecular FormulaC18H20FN3O4S
Molecular Weight393.44 g/mol
Exact Mass393.12
IUPAC Name3-[(3-fluorophenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid
SMILESCN1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C18H20FN3O4S/c1-21-7-9-22(10-8-21)17-6-5-13(18(23)24)11-16(17)20-27(25,26)15-4-2-3-14(19)12-15/h2-6,11-12,20H,7-10H2,1H3,(H,23,24)
InChIKeyJECFCKIXKTULNF-UHFFFAOYSA-N
XLogP2.08
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid
CID 46291786
4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054116
3-[(3-fluorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
CID 46292372
3-[(3-fluorophenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767050
3-[(3-fluorophenyl)sulfonylamino]-4-[(3S)-3-methylpiperidin-1-yl]benzoic acid
CID 92866738
3-[(3-fluorophenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92888085
3-fluoro-4-[(3-fluorophenyl)sulfonylamino]benzoic acid
CID 63190334
4-(4-methylpiperazin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 46291741
4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054006
3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46291737
3-[(3-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 146074114
4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 8860759

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid?
The IUPAC name of 3-[(3-fluorophenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid (CID 46291743) is 3-[(3-fluorophenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 3-[(3-fluorophenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 3-[(3-fluorophenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid is CN1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 3-[(3-fluorophenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid?
The InChIKey is JECFCKIXKTULNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4S/c1-21-7-9-22(10-8-21)17-6-5-13(18(23)24)11-16(17)20-27(25,26)15-4-2-3-14(19)12-15/h2-6,11-12,20H,7-10H2,1H3,(H,23,24).
What are the key properties of 3-[(3-fluorophenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid?
3-[(3-fluorophenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid has a molecular weight of 393.44 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 46291743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).