(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(R)-(2-methylphenyl)-phenylmethyl]propanamide

C26H28N2O5S — CID 93172718

IUPAC(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(R)-(2-methylphenyl)-phenylmethyl]propanamide
SMILESCc1ccccc1[C@H](NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C26H28N2O5S/c1-18-9-7-8-12-22(18)25(20-10-5-4-6-11-20)27-26(29)19(2)28(34(3,30)31)21-13-14-23-24(17-21)33-16-15-32-23/h4-14,17,19,25H,15-16H2,1-3H3,(H,27,29)/t19-,25-/m1/s1
InChIKeyQMMIJNZMKNVJCA-KBMIEXCESA-N
MW480.59 g/mol
LogP3.83
Rot. Bonds7

About (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(R)-(2-methylphenyl)-phenylmethyl]propanamide

(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(R)-(2-methylphenyl)-phenylmethyl]propanamide (PubChem CID 93172718) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(R)-(2-methylphenyl)-phenylmethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(R)-(2-methylphenyl)-phenylmethyl]propanamide
PubChem CID93172718
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(R)-(2-methylphenyl)-phenylmethyl]propanamide
SMILESCc1ccccc1[C@H](NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C26H28N2O5S/c1-18-9-7-8-12-22(18)25(20-10-5-4-6-11-20)27-26(29)19(2)28(34(3,30)31)21-13-14-23-24(17-21)33-16-15-32-23/h4-14,17,19,25H,15-16H2,1-3H3,(H,27,29)/t19-,25-/m1/s1
InChIKeyQMMIJNZMKNVJCA-KBMIEXCESA-N
XLogP3.83
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(R)-(2-methylphenyl)-phenylmethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]propanamide
CID 28580335
(2S)-N-[(R)-(2-methylphenyl)-phenylmethyl]-2-(N-methylsulfonylanilino)propanamide
CID 93160173
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]propanamide
CID 92674039
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-2-phenylpropyl]propanamide
CID 125065570
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide
CID 42561229
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 125064113
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)-phenylmethyl]propanamide
CID 46772725
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
CID 28576245
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-methylphenyl)-phenylmethyl]acetamide
CID 43876677
N-[(R)-(2-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 100617006
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide
CID 125053738
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-ethoxyphenyl)ethyl]propanamide
CID 43905709

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(R)-(2-methylphenyl)-phenylmethyl]propanamide?
The IUPAC name of (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(R)-(2-methylphenyl)-phenylmethyl]propanamide (CID 93172718) is (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(R)-(2-methylphenyl)-phenylmethyl]propanamide.
What is the SMILES notation for (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(R)-(2-methylphenyl)-phenylmethyl]propanamide?
The canonical SMILES for (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(R)-(2-methylphenyl)-phenylmethyl]propanamide is Cc1ccccc1[C@H](NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccccc1.
What is the InChIKey of (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(R)-(2-methylphenyl)-phenylmethyl]propanamide?
The InChIKey is QMMIJNZMKNVJCA-KBMIEXCESA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-18-9-7-8-12-22(18)25(20-10-5-4-6-11-20)27-26(29)19(2)28(34(3,30)31)21-13-14-23-24(17-21)33-16-15-32-23/h4-14,17,19,25H,15-16H2,1-3H3,(H,27,29)/t19-,25-/m1/s1.
What are the key properties of (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(R)-(2-methylphenyl)-phenylmethyl]propanamide?
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(R)-(2-methylphenyl)-phenylmethyl]propanamide has a molecular weight of 480.59 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(R)-(2-methylphenyl)-phenylmethyl]propanamide is sourced from PubChem (CID 93172718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).