N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-piperidin-1-ylsulfonylbenzamide

C20H21FN2O5S — CID 3236436

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-piperidin-1-ylsulfonylbenzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)N2CCCCC2)ccc1F
InChIInChI=1S/C20H21FN2O5S/c21-17-6-5-15(29(25,26)23-8-2-1-3-9-23)11-16(17)20(24)22-12-14-4-7-18-19(10-14)28-13-27-18/h4-7,10-11H,1-3,8-9,12-13H2,(H,22,24)
InChIKeyCKVXWZVISYKBMU-UHFFFAOYSA-N
MW420.46 g/mol
LogP2.66
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-piperidin-1-ylsulfonylbenzamide

N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 3236436) has the molecular formula C20H21FN2O5S and a molecular weight of 420.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-piperidin-1-ylsulfonylbenzamide
PubChem CID3236436
Molecular FormulaC20H21FN2O5S
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-piperidin-1-ylsulfonylbenzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)N2CCCCC2)ccc1F
InChIInChI=1S/C20H21FN2O5S/c21-17-6-5-15(29(25,26)23-8-2-1-3-9-23)11-16(17)20(24)22-12-14-4-7-18-19(10-14)28-13-27-18/h4-7,10-11H,1-3,8-9,12-13H2,(H,22,24)
InChIKeyCKVXWZVISYKBMU-UHFFFAOYSA-N
XLogP2.66
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 26911264
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 46385972
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 1077664
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 4842229
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-sulfanylbenzamide
CID 107028818
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 1252193
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-piperidin-1-ylsulfonylphenyl)imidazole-4-carboxamide
CID 53136025
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 2989290
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide
CID 2704676
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111845420
2-fluoro-5-piperidin-1-ylsulfonyl-N-prop-2-enylbenzamide
CID 15993056

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-piperidin-1-ylsulfonylbenzamide (CID 3236436) is N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-piperidin-1-ylsulfonylbenzamide is O=C(NCc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)N2CCCCC2)ccc1F.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is CKVXWZVISYKBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5S/c21-17-6-5-15(29(25,26)23-8-2-1-3-9-23)11-16(17)20(24)22-12-14-4-7-18-19(10-14)28-13-27-18/h4-7,10-11H,1-3,8-9,12-13H2,(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-piperidin-1-ylsulfonylbenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 420.46 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 3236436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).