N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide

C20H21FN2O6S — CID 4853058

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
SMILESO=C(NCC1COc2ccccc2O1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIInChI=1S/C20H21FN2O6S/c21-17-6-5-15(30(25,26)23-7-9-27-10-8-23)11-16(17)20(24)22-12-14-13-28-18-3-1-2-4-19(18)29-14/h1-6,11,14H,7-10,12-13H2,(H,22,24)
InChIKeyJOUQKCVSLUPYEZ-UHFFFAOYSA-N
MW436.46 g/mol
LogP1.42
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide (PubChem CID 4853058) has the molecular formula C20H21FN2O6S and a molecular weight of 436.46 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
PubChem CID4853058
Molecular FormulaC20H21FN2O6S
Molecular Weight436.46 g/mol
Exact Mass436.11
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
SMILESO=C(NCC1COc2ccccc2O1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIInChI=1S/C20H21FN2O6S/c21-17-6-5-15(30(25,26)23-7-9-27-10-8-23)11-16(17)20(24)22-12-14-13-28-18-3-1-2-4-19(18)29-14/h1-6,11,14H,7-10,12-13H2,(H,22,24)
InChIKeyJOUQKCVSLUPYEZ-UHFFFAOYSA-N
XLogP1.42
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide
CID 4878006
4-(dimethylsulfamoyl)-N-(2-phenoxyethyl)benzamide
CID 2291802
{4-[(dimethylamino)sulfonyl]phenyl}-N-[2-(2-methoxyphenoxy)ethyl]carboxamide
CID 2293105
1-Benzoyl-3-{2-[1-(2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidin-4-yl]-ethyl}-urea
CID 10764754
N-(2-Hydroxy-3-p-tolyloxy-propyl)-2-(piperidine-1-carbonyl)-benzenesulfonamide
CID 649081
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(morpholin-4-ylsulfonyl)benzamide
CID 1107128
1-(2,3-Dihydro-1,4-benzodioxine-6-sulfonyl)-4-(2-fluorobenzoyl)piperazine
CID 2255011
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 2327087
N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)benzamide
CID 2821755
N-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-2-methoxybenzamide
CID 3876123
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)-N-(4-ethylphenyl)-4-fluorobenzamide
CID 4049585
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylsulfonyl)-2-fluorobenzamide
CID 4320874

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide (CID 4853058) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide is O=C(NCC1COc2ccccc2O1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide?
The InChIKey is JOUQKCVSLUPYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O6S/c21-17-6-5-15(30(25,26)23-7-9-27-10-8-23)11-16(17)20(24)22-12-14-13-28-18-3-1-2-4-19(18)29-14/h1-6,11,14H,7-10,12-13H2,(H,22,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide has a molecular weight of 436.46 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 4853058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).