(2R)-N-[(4-chlorophenyl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide

C20H23ClN2O5S — CID 92672115

IUPAC(2R)-N-[(4-chlorophenyl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide
SMILESC[C@H](C(=O)N(C)Cc1ccc(Cl)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C20H23ClN2O5S/c1-14(20(24)22(2)13-15-4-6-16(21)7-5-15)23(29(3,25)26)17-8-9-18-19(12-17)28-11-10-27-18/h4-9,12,14H,10-11,13H2,1-3H3/t14-/m1/s1
InChIKeyNLLMRGTVWZDSPB-CQSZACIVSA-N
MW438.93 g/mol
LogP2.92
Rot. Bonds6

About (2R)-N-[(4-chlorophenyl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide

(2R)-N-[(4-chlorophenyl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide (PubChem CID 92672115) has the molecular formula C20H23ClN2O5S and a molecular weight of 438.93 g/mol. Its IUPAC name is (2R)-N-[(4-chlorophenyl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(4-chlorophenyl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide
PubChem CID92672115
Molecular FormulaC20H23ClN2O5S
Molecular Weight438.93 g/mol
Exact Mass438.10
IUPAC Name(2R)-N-[(4-chlorophenyl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide
SMILESC[C@H](C(=O)N(C)Cc1ccc(Cl)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C20H23ClN2O5S/c1-14(20(24)22(2)13-15-4-6-16(21)7-5-15)23(29(3,25)26)17-8-9-18-19(12-17)28-11-10-27-18/h4-9,12,14H,10-11,13H2,1-3H3/t14-/m1/s1
InChIKeyNLLMRGTVWZDSPB-CQSZACIVSA-N
XLogP2.92
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
CID 92676323
N-[(4-chlorophenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide
CID 43917021
2-(3-chloro-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 46771727
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2226509
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide
CID 42561229
(2S)-N-(3,4-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide
CID 42561501
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-methyl-N-[(4-methylphenyl)methyl]propanamide
CID 28576351
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide
CID 125053738
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]propanamide
CID 132735574
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 132670755
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
CID 28636215
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-2-phenylpropyl]propanamide
CID 125065570

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-chlorophenyl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide?
The IUPAC name of (2R)-N-[(4-chlorophenyl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide (CID 92672115) is (2R)-N-[(4-chlorophenyl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide.
What is the SMILES notation for (2R)-N-[(4-chlorophenyl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide?
The canonical SMILES for (2R)-N-[(4-chlorophenyl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide is C[C@H](C(=O)N(C)Cc1ccc(Cl)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O.
What is the InChIKey of (2R)-N-[(4-chlorophenyl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide?
The InChIKey is NLLMRGTVWZDSPB-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23ClN2O5S/c1-14(20(24)22(2)13-15-4-6-16(21)7-5-15)23(29(3,25)26)17-8-9-18-19(12-17)28-11-10-27-18/h4-9,12,14H,10-11,13H2,1-3H3/t14-/m1/s1.
What are the key properties of (2R)-N-[(4-chlorophenyl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide?
(2R)-N-[(4-chlorophenyl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide has a molecular weight of 438.93 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-chlorophenyl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide is sourced from PubChem (CID 92672115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).