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

C22H28N2O7S — CID 92676323

IUPAC(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
SMILESCOc1ccc(CN(C)C(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1OC
InChIInChI=1S/C22H28N2O7S/c1-15(22(25)23(2)14-16-6-8-18(28-3)20(12-16)29-4)24(32(5,26)27)17-7-9-19-21(13-17)31-11-10-30-19/h6-9,12-13,15H,10-11,14H2,1-5H3/t15-/m0/s1
InChIKeyRFPNYPSEFHFGTH-HNNXBMFYSA-N
MW464.54 g/mol
LogP2.29
Rot. Bonds8

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

(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide (PubChem CID 92676323) has the molecular formula C22H28N2O7S and a molecular weight of 464.54 g/mol. Its IUPAC name is (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
PubChem CID92676323
Molecular FormulaC22H28N2O7S
Molecular Weight464.54 g/mol
Exact Mass464.16
IUPAC Name(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
SMILESCOc1ccc(CN(C)C(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1OC
InChIInChI=1S/C22H28N2O7S/c1-15(22(25)23(2)14-16-6-8-18(28-3)20(12-16)29-4)24(32(5,26)27)17-7-9-19-21(13-17)31-11-10-30-19/h6-9,12-13,15H,10-11,14H2,1-5H3/t15-/m0/s1
InChIKeyRFPNYPSEFHFGTH-HNNXBMFYSA-N
XLogP2.29
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide
CID 99955289
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
CID 28636215
(2R)-N-[(4-chlorophenyl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide
CID 92672115
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 132670755
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-methylsulfonylanilino)-N-methylpropanamide
CID 43907861
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
CID 43885933
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
CID 46769313
N-[(3,4-dimethoxyphenyl)methyl]-N,2-dimethylpropanamide
CID 60628303
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide
CID 42561229
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 18111575
N-[(4-chlorophenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide
CID 43917021
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide
CID 125053738

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide?
The IUPAC name of (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide (CID 92676323) is (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide is COc1ccc(CN(C)C(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1OC.
What is the InChIKey of (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide?
The InChIKey is RFPNYPSEFHFGTH-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H28N2O7S/c1-15(22(25)23(2)14-16-6-8-18(28-3)20(12-16)29-4)24(32(5,26)27)17-7-9-19-21(13-17)31-11-10-30-19/h6-9,12-13,15H,10-11,14H2,1-5H3/t15-/m0/s1.
What are the key properties of (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide?
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide has a molecular weight of 464.54 g/mol, XLogP of 2.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 92676323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).