2-(2,5-dichloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide

C19H20Cl2N2O5S — CID 133250508

IUPAC2-(2,5-dichloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide
SMILESCC(C(=O)NCC1COc2ccccc2O1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C19H20Cl2N2O5S/c1-12(23(29(2,25)26)16-9-13(20)7-8-15(16)21)19(24)22-10-14-11-27-17-5-3-4-6-18(17)28-14/h3-9,12,14H,10-11H2,1-2H3,(H,22,24)
InChIKeyFQFAVOWYQDNQCO-UHFFFAOYSA-N
MW459.35 g/mol
LogP3.10
Rot. Bonds6

About 2-(2,5-dichloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide

2-(2,5-dichloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide (PubChem CID 133250508) has the molecular formula C19H20Cl2N2O5S and a molecular weight of 459.35 g/mol. Its IUPAC name is 2-(2,5-dichloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name2-(2,5-dichloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide
PubChem CID133250508
Molecular FormulaC19H20Cl2N2O5S
Molecular Weight459.35 g/mol
Exact Mass458.05
IUPAC Name2-(2,5-dichloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide
SMILESCC(C(=O)NCC1COc2ccccc2O1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C19H20Cl2N2O5S/c1-12(23(29(2,25)26)16-9-13(20)7-8-15(16)21)19(24)22-10-14-11-27-17-5-3-4-6-18(17)28-14/h3-9,12,14H,10-11H2,1-2H3,(H,22,24)
InChIKeyFQFAVOWYQDNQCO-UHFFFAOYSA-N
XLogP3.10
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 100576988
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 125073989
(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 8991586
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)propanamide
CID 125073598
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 125075136
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 133250505
2-(4-chloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butanamide
CID 133250615
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide
CID 100579101
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 125076312
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 100581894
(2R)-N-[(2-chlorophenyl)methyl]-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide
CID 99130811
(2R)-N-benzyl-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide
CID 124561170

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide?
The IUPAC name of 2-(2,5-dichloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide (CID 133250508) is 2-(2,5-dichloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide.
What is the SMILES notation for 2-(2,5-dichloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide?
The canonical SMILES for 2-(2,5-dichloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide is CC(C(=O)NCC1COc2ccccc2O1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O.
What is the InChIKey of 2-(2,5-dichloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide?
The InChIKey is FQFAVOWYQDNQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O5S/c1-12(23(29(2,25)26)16-9-13(20)7-8-15(16)21)19(24)22-10-14-11-27-17-5-3-4-6-18(17)28-14/h3-9,12,14H,10-11H2,1-2H3,(H,22,24).
What are the key properties of 2-(2,5-dichloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide?
2-(2,5-dichloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide has a molecular weight of 459.35 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide is sourced from PubChem (CID 133250508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).