(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide

C22H28N2O6S — CID 125074587

IUPAC(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
SMILESCCOc1ccc(N([C@@H](CC)C(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H28N2O6S/c1-4-19(24(31(3,26)27)16-10-12-17(13-11-16)28-5-2)22(25)23-14-18-15-29-20-8-6-7-9-21(20)30-18/h6-13,18-19H,4-5,14-15H2,1-3H3,(H,23,25)/t18-,19-/m0/s1
InChIKeyMQYMHGUKABYJHT-OALUTQOASA-N
MW448.54 g/mol
LogP2.59
Rot. Bonds9

About (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide

(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide (PubChem CID 125074587) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound Name(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
PubChem CID125074587
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
SMILESCCOc1ccc(N([C@@H](CC)C(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H28N2O6S/c1-4-19(24(31(3,26)27)16-10-12-17(13-11-16)28-5-2)22(25)23-14-18-15-29-20-8-6-7-9-21(20)30-18/h6-13,18-19H,4-5,14-15H2,1-3H3,(H,23,25)/t18-,19-/m0/s1
InChIKeyMQYMHGUKABYJHT-OALUTQOASA-N
XLogP2.59
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide
CID 100579101
2-(4-chloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butanamide
CID 133250615
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide
CID 125074613
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 125076312
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 133250505
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 125073989
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethoxybenzamide
CID 3131753
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 125071390
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide
CID 133250855
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125076252
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 125075136
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 38212117

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide (CID 125074587) is (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide is CCOc1ccc(N([C@@H](CC)C(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is MQYMHGUKABYJHT-OALUTQOASA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-4-19(24(31(3,26)27)16-10-12-17(13-11-16)28-5-2)22(25)23-14-18-15-29-20-8-6-7-9-21(20)30-18/h6-13,18-19H,4-5,14-15H2,1-3H3,(H,23,25)/t18-,19-/m0/s1.
What are the key properties of (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide?
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 448.54 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125074587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).