3-fluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide

C18H20FN3O3S — CID 6457724

IUPAC3-fluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2)CC1
InChIInChI=1S/C18H20FN3O3S/c1-21-9-11-22(12-10-21)26(24,25)17-7-5-16(6-8-17)20-18(23)14-3-2-4-15(19)13-14/h2-8,13H,9-12H2,1H3,(H,20,23)
InChIKeySDKGIYQWBUPRQP-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.01
Rot. Bonds4

About 3-fluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide

3-fluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide (PubChem CID 6457724) has the molecular formula C18H20FN3O3S and a molecular weight of 377.44 g/mol. Its IUPAC name is 3-fluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
PubChem CID6457724
Molecular FormulaC18H20FN3O3S
Molecular Weight377.44 g/mol
Exact Mass377.12
IUPAC Name3-fluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2)CC1
InChIInChI=1S/C18H20FN3O3S/c1-21-9-11-22(12-10-21)26(24,25)17-7-5-16(6-8-17)20-18(23)14-3-2-4-15(19)13-14/h2-8,13H,9-12H2,1H3,(H,20,23)
InChIKeySDKGIYQWBUPRQP-UHFFFAOYSA-N
XLogP2.01
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide?
The IUPAC name of 3-fluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide (CID 6457724) is 3-fluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide is CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2)CC1.
What is the InChIKey of 3-fluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide?
The InChIKey is SDKGIYQWBUPRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3S/c1-21-9-11-22(12-10-21)26(24,25)17-7-5-16(6-8-17)20-18(23)14-3-2-4-15(19)13-14/h2-8,13H,9-12H2,1H3,(H,20,23).
What are the key properties of 3-fluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide?
3-fluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide has a molecular weight of 377.44 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide is sourced from PubChem (CID 6457724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).