N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide

C20H21FN2O6S — CID 55785896

IUPACN-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NCCOc1ccc2c(c1)OCO2)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H21FN2O6S/c21-16-5-3-14(11-19(16)30(25,26)23-8-1-2-9-23)20(24)22-7-10-27-15-4-6-17-18(12-15)29-13-28-17/h3-6,11-12H,1-2,7-10,13H2,(H,22,24)
InChIKeyYHCFNSFOEPDJRA-UHFFFAOYSA-N
MW436.46 g/mol
LogP2.15
Rot. Bonds7

About N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide

N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 55785896) has the molecular formula C20H21FN2O6S and a molecular weight of 436.46 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID55785896
Molecular FormulaC20H21FN2O6S
Molecular Weight436.46 g/mol
Exact Mass436.11
IUPAC NameN-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NCCOc1ccc2c(c1)OCO2)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H21FN2O6S/c21-16-5-3-14(11-19(16)30(25,26)23-8-1-2-9-23)20(24)22-7-10-27-15-4-6-17-18(12-15)29-13-28-17/h3-6,11-12H,1-2,7-10,13H2,(H,22,24)
InChIKeyYHCFNSFOEPDJRA-UHFFFAOYSA-N
XLogP2.15
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 55747231
N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113101460
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide
CID 2704676
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-chloro-6-fluorobenzamide
CID 30350377
1,3-benzodioxol-5-yl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3280819
4-chloro-N-[2-(3-methylphenoxy)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17488166
4-fluoro-N-[3-(1-phenylethoxy)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46596849
4-fluoro-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 30757530
methyl 4-[2-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl]benzoate
CID 37028211
N-(2,5-diethoxyphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26665163
3-(azepan-1-ylsulfonyl)-4-chloro-N-[2-(2-fluorophenyl)ethyl]benzamide
CID 30873246
4-fluoro-N-[2-(4-fluorophenoxy)ethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 26994062

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide (CID 55785896) is N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide is O=C(NCCOc1ccc2c(c1)OCO2)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is YHCFNSFOEPDJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O6S/c21-16-5-3-14(11-19(16)30(25,26)23-8-1-2-9-23)20(24)22-7-10-27-15-4-6-17-18(12-15)29-13-28-17/h3-6,11-12H,1-2,7-10,13H2,(H,22,24).
What are the key properties of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 436.46 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 55785896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).