N-(4-fluoro-3-isocyanophenyl)-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzamide

C20H20FN3O4S — CID 123478458

IUPACN-(4-fluoro-3-isocyanophenyl)-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzamide
SMILES[C-]#[N+]c1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3CO)c2)ccc1F
InChIInChI=1S/C20H20FN3O4S/c1-22-19-12-15(8-9-18(19)21)23-20(26)14-5-4-7-17(11-14)29(27,28)24-10-3-2-6-16(24)13-25/h4-5,7-9,11-12,16,25H,2-3,6,10,13H2,(H,23,26)
InChIKeyOOPVIZUBGPOWJJ-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.16
Rot. Bonds5

About N-(4-fluoro-3-isocyanophenyl)-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzamide

N-(4-fluoro-3-isocyanophenyl)-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzamide (PubChem CID 123478458) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is N-(4-fluoro-3-isocyanophenyl)-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(4-fluoro-3-isocyanophenyl)-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzamide
PubChem CID123478458
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC NameN-(4-fluoro-3-isocyanophenyl)-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzamide
SMILES[C-]#[N+]c1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3CO)c2)ccc1F
InChIInChI=1S/C20H20FN3O4S/c1-22-19-12-15(8-9-18(19)21)23-20(26)14-5-4-7-17(11-14)29(27,28)24-10-3-2-6-16(24)13-25/h4-5,7-9,11-12,16,25H,2-3,6,10,13H2,(H,23,26)
InChIKeyOOPVIZUBGPOWJJ-UHFFFAOYSA-N
XLogP3.16
TPSA91.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluoro-3-isocyanophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonylbenzamide
CID 123891124
3-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide
CID 109065546
1-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 75400479
N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-3-fluorobenzamide
CID 17256852
1-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 79028773
1-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 66260795
3-(butanoylamino)-N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 4664347
2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 42065132
3-(azepan-1-ylsulfonyl)-N-(3-fluoro-4-methylphenyl)benzamide
CID 9119993
1-[3-(2-propylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 83045893
N-(3-fluoro-5-sulfamoylphenyl)-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 55979789
N-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 112759122

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-isocyanophenyl)-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-(4-fluoro-3-isocyanophenyl)-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzamide (CID 123478458) is N-(4-fluoro-3-isocyanophenyl)-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(4-fluoro-3-isocyanophenyl)-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(4-fluoro-3-isocyanophenyl)-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzamide is [C-]#[N+]c1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3CO)c2)ccc1F.
What is the InChIKey of N-(4-fluoro-3-isocyanophenyl)-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzamide?
The InChIKey is OOPVIZUBGPOWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c1-22-19-12-15(8-9-18(19)21)23-20(26)14-5-4-7-17(11-14)29(27,28)24-10-3-2-6-16(24)13-25/h4-5,7-9,11-12,16,25H,2-3,6,10,13H2,(H,23,26).
What are the key properties of N-(4-fluoro-3-isocyanophenyl)-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzamide?
N-(4-fluoro-3-isocyanophenyl)-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzamide has a molecular weight of 417.46 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-isocyanophenyl)-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 123478458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).