N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide

C19H21FN2O5S — CID 133250505

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide
SMILESCC(C(=O)NCC1COc2ccccc2O1)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C19H21FN2O5S/c1-13(22(28(2,24)25)15-9-7-14(20)8-10-15)19(23)21-11-16-12-26-17-5-3-4-6-18(17)27-16/h3-10,13,16H,11-12H2,1-2H3,(H,21,23)
InChIKeyOZVBGRIQNLQDCY-UHFFFAOYSA-N
MW408.45 g/mol
LogP1.94
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide (PubChem CID 133250505) has the molecular formula C19H21FN2O5S and a molecular weight of 408.45 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide
PubChem CID133250505
Molecular FormulaC19H21FN2O5S
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide
SMILESCC(C(=O)NCC1COc2ccccc2O1)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C19H21FN2O5S/c1-13(22(28(2,24)25)15-9-7-14(20)8-10-15)19(23)21-11-16-12-26-17-5-3-4-6-18(17)27-16/h3-10,13,16H,11-12H2,1-2H3,(H,21,23)
InChIKeyOZVBGRIQNLQDCY-UHFFFAOYSA-N
XLogP1.94
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 125073989
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 125076312
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 125075136
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 100581894
2-(2,5-dichloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide
CID 133250508
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide
CID 100579101
2-(4-chloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butanamide
CID 133250615
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide
CID 94010613
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide
CID 94010612
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)propanamide
CID 125073598
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125074587
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 100576988

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide (CID 133250505) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide is CC(C(=O)NCC1COc2ccccc2O1)N(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide?
The InChIKey is OZVBGRIQNLQDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O5S/c1-13(22(28(2,24)25)15-9-7-14(20)8-10-15)19(23)21-11-16-12-26-17-5-3-4-6-18(17)27-16/h3-10,13,16H,11-12H2,1-2H3,(H,21,23).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide has a molecular weight of 408.45 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 133250505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).