(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide

C20H23ClN2O6S — CID 100576988

IUPAC(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
SMILESCOc1ccc(Cl)cc1N([C@@H](C)C(=O)NC[C@@H]1COc2ccccc2O1)S(C)(=O)=O
InChIInChI=1S/C20H23ClN2O6S/c1-13(23(30(3,25)26)16-10-14(21)8-9-17(16)27-2)20(24)22-11-15-12-28-18-6-4-5-7-19(18)29-15/h4-10,13,15H,11-12H2,1-3H3,(H,22,24)/t13-,15+/m0/s1
InChIKeyMBWIKKNAJGEZDZ-DZGCQCFKSA-N
MW454.93 g/mol
LogP2.46
Rot. Bonds7

About (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide

(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide (PubChem CID 100576988) has the molecular formula C20H23ClN2O6S and a molecular weight of 454.93 g/mol. Its IUPAC name is (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
PubChem CID100576988
Molecular FormulaC20H23ClN2O6S
Molecular Weight454.93 g/mol
Exact Mass454.10
IUPAC Name(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
SMILESCOc1ccc(Cl)cc1N([C@@H](C)C(=O)NC[C@@H]1COc2ccccc2O1)S(C)(=O)=O
InChIInChI=1S/C20H23ClN2O6S/c1-13(23(30(3,25)26)16-10-14(21)8-9-17(16)27-2)20(24)22-11-15-12-28-18-6-4-5-7-19(18)29-15/h4-10,13,15H,11-12H2,1-3H3,(H,22,24)/t13-,15+/m0/s1
InChIKeyMBWIKKNAJGEZDZ-DZGCQCFKSA-N
XLogP2.46
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)propanamide
CID 125073598
2-(2,5-dichloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide
CID 133250508
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 125073989
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 125075136
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-ethylpropanamide
CID 124561251
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]propanamide
CID 53281375
(2S)-2-(2,4-dichlorophenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7758495
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 133250505
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 125076312
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methylphenyl)propanamide
CID 7379124
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-prop-2-enylpropanamide
CID 53281524
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-methoxypropyl)propanamide
CID 53281554

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide?
The IUPAC name of (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide (CID 100576988) is (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide is COc1ccc(Cl)cc1N([C@@H](C)C(=O)NC[C@@H]1COc2ccccc2O1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide?
The InChIKey is MBWIKKNAJGEZDZ-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H23ClN2O6S/c1-13(23(30(3,25)26)16-10-14(21)8-9-17(16)27-2)20(24)22-11-15-12-28-18-6-4-5-7-19(18)29-15/h4-10,13,15H,11-12H2,1-3H3,(H,22,24)/t13-,15+/m0/s1.
What are the key properties of (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide?
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide has a molecular weight of 454.93 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide is sourced from PubChem (CID 100576988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).