N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide

C20H20F2N2O6S — CID 30838075

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
SMILESCCc1ccc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H20F2N2O6S/c1-2-13-3-4-14(11-18(13)31(26,27)24-7-9-28-10-8-24)19(25)23-15-5-6-16-17(12-15)30-20(21,22)29-16/h3-6,11-12H,2,7-10H2,1H3,(H,23,25)
InChIKeyRZEUYURJPHGVQO-UHFFFAOYSA-N
MW454.45 g/mol
LogP2.84
Rot. Bonds5

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 30838075) has the molecular formula C20H20F2N2O6S and a molecular weight of 454.45 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
PubChem CID30838075
Molecular FormulaC20H20F2N2O6S
Molecular Weight454.45 g/mol
Exact Mass454.10
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
SMILESCCc1ccc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H20F2N2O6S/c1-2-13-3-4-14(11-18(13)31(26,27)24-7-9-28-10-8-24)19(25)23-15-5-6-16-17(12-15)30-20(21,22)29-16/h3-6,11-12H,2,7-10H2,1H3,(H,23,25)
InChIKeyRZEUYURJPHGVQO-UHFFFAOYSA-N
XLogP2.84
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(4-ethyl-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 30839746
N-(4-chloro-3-cyanophenyl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 55579596
4-ethyl-N-[4-methyl-3-(methylsulfamoyl)phenyl]-3-morpholin-4-ylsulfonylbenzamide
CID 43058965
4-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-morpholin-4-ylsulfonylbenzamide
CID 30840501
N-butan-2-yl-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 46584081
4-ethyl-N-(3-fluoro-4-pyrazol-1-ylphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 55818962
4-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 30838356
N-(2-amino-2-methylpropyl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 119626593
(4-ethyl-3-morpholin-4-ylsulfonylphenyl)-morpholin-4-ylmethanone
CID 43058655
4-ethyl-3-morpholin-4-ylsulfonyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 43058895
3-[(4-ethyl-3-morpholin-4-ylsulfonylbenzoyl)amino]butanoic acid
CID 119221567
N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 46581642

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide (CID 30838075) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide is CCc1ccc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is RZEUYURJPHGVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O6S/c1-2-13-3-4-14(11-18(13)31(26,27)24-7-9-28-10-8-24)19(25)23-15-5-6-16-17(12-15)30-20(21,22)29-16/h3-6,11-12H,2,7-10H2,1H3,(H,23,25).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 454.45 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 30838075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).