(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C18H19ClN2O5S — CID 2226509

IUPAC(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESC[C@H](C(=O)Nc1ccc2c(c1)OCCO2)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C18H19ClN2O5S/c1-12(21(27(2,23)24)15-6-3-13(19)4-7-15)18(22)20-14-5-8-16-17(11-14)26-10-9-25-16/h3-8,11-12H,9-10H2,1-2H3,(H,20,22)/t12-/m1/s1
InChIKeyUOGZQGRYLRMGAQ-GFCCVEGCSA-N
MW410.88 g/mol
LogP2.90
Rot. Bonds5

About (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 2226509) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
PubChem CID2226509
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Name(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESC[C@H](C(=O)Nc1ccc2c(c1)OCCO2)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C18H19ClN2O5S/c1-12(21(27(2,23)24)15-6-3-13(19)4-7-15)18(22)20-14-5-8-16-17(11-14)26-10-9-25-16/h3-8,11-12H,9-10H2,1-2H3,(H,20,22)/t12-/m1/s1
InChIKeyUOGZQGRYLRMGAQ-GFCCVEGCSA-N
XLogP2.90
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(3,4-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide
CID 42561501
2-(4-chloro-N-methylsulfonylanilino)-N-(3,4-difluorophenyl)propanamide
CID 2968294
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide
CID 42561229
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(4-iodophenyl)propanamide
CID 1289518
(2S)-N-(4-chlorophenyl)-2-(N-methylsulfonylanilino)propanamide
CID 1311402
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 100520764
N-(4-chlorophenyl)-2-(3,4-dichloro-N-methylsulfonylanilino)propanamide
CID 132666721
(2R)-N-(3-bromophenyl)-2-(4-chloro-N-methylsulfonylanilino)propanamide
CID 1265285
(2R)-N-(2,6-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide
CID 92802501
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(4-ethylphenyl)propanamide
CID 1265335
2-(4-chloro-N-methylsulfonylanilino)-N-(4-ethylphenyl)propanamide
CID 2968377
(2S)-N-(4-chlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 1294176

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The IUPAC name of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 2226509) is (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.
What is the SMILES notation for (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The canonical SMILES for (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is C[C@H](C(=O)Nc1ccc2c(c1)OCCO2)N(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The InChIKey is UOGZQGRYLRMGAQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-12(21(27(2,23)24)15-6-3-13(19)4-7-15)18(22)20-14-5-8-16-17(11-14)26-10-9-25-16/h3-8,11-12H,9-10H2,1-2H3,(H,20,22)/t12-/m1/s1.
What are the key properties of (2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 410.88 g/mol, XLogP of 2.90, 5 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-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 2226509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).