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

C19H21ClN2O5S — CID 125073989

IUPAC(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
SMILESC[C@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C19H21ClN2O5S/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)/t13-,16+/m1/s1
InChIKeyLBOSTLKJRWHLJC-CJNGLKHVSA-N
MW424.91 g/mol
LogP2.45
Rot. Bonds6

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

(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide (PubChem CID 125073989) has the molecular formula C19H21ClN2O5S and a molecular weight of 424.91 g/mol. Its IUPAC name is (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
PubChem CID125073989
Molecular FormulaC19H21ClN2O5S
Molecular Weight424.91 g/mol
Exact Mass424.09
IUPAC Name(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
SMILESC[C@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C19H21ClN2O5S/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)/t13-,16+/m1/s1
InChIKeyLBOSTLKJRWHLJC-CJNGLKHVSA-N
XLogP2.45
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-(2,5-dichloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide
CID 133250508
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 125075136
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 100576988
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 100581894
2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125075099
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide
CID 125074613
(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 51979757
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)propanamide
CID 125073598

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide?
The IUPAC name of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide (CID 125073989) is (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide.
What is the SMILES notation for (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide?
The canonical SMILES for (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide is C[C@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide?
The InChIKey is LBOSTLKJRWHLJC-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H21ClN2O5S/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)/t13-,16+/m1/s1.
What are the key properties of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide?
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide has a molecular weight of 424.91 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide is sourced from PubChem (CID 125073989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).