(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide

C25H26N2O6S — CID 125076312

IUPAC(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESC[C@@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C25H26N2O6S/c1-18(25(28)26-16-22-17-31-23-10-6-7-11-24(23)33-22)27(34(2,29)30)19-12-14-21(15-13-19)32-20-8-4-3-5-9-20/h3-15,18,22H,16-17H2,1-2H3,(H,26,28)/t18-,22-/m0/s1
InChIKeyVVDQKJNOTSFMHU-AVRDEDQJSA-N
MW482.56 g/mol
LogP3.59
Rot. Bonds8

About (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide

(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (PubChem CID 125076312) has the molecular formula C25H26N2O6S and a molecular weight of 482.56 g/mol. Its IUPAC name is (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
PubChem CID125076312
Molecular FormulaC25H26N2O6S
Molecular Weight482.56 g/mol
Exact Mass482.15
IUPAC Name(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESC[C@@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C25H26N2O6S/c1-18(25(28)26-16-22-17-31-23-10-6-7-11-24(23)33-22)27(34(2,29)30)19-12-14-21(15-13-19)32-20-8-4-3-5-9-20/h3-15,18,22H,16-17H2,1-2H3,(H,26,28)/t18-,22-/m0/s1
InChIKeyVVDQKJNOTSFMHU-AVRDEDQJSA-N
XLogP3.59
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-methylsulfonyl-4-phenoxyanilino)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

(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)-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 133250505
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 125075136
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)propanamide
CID 125073598
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125074587
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 100581894
2-(2,5-dichloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide
CID 133250508
(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
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 100576988
(2R)-N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126031870
N-[2-(3,4-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 133185401

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The IUPAC name of (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (CID 125076312) is (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.
What is the SMILES notation for (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The canonical SMILES for (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide is C[C@@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The InChIKey is VVDQKJNOTSFMHU-AVRDEDQJSA-N. The full InChI is InChI=1S/C25H26N2O6S/c1-18(25(28)26-16-22-17-31-23-10-6-7-11-24(23)33-22)27(34(2,29)30)19-12-14-21(15-13-19)32-20-8-4-3-5-9-20/h3-15,18,22H,16-17H2,1-2H3,(H,26,28)/t18-,22-/m0/s1.
What are the key properties of (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide has a molecular weight of 482.56 g/mol, XLogP of 3.59, 8 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-(N-methylsulfonyl-4-phenoxyanilino)propanamide is sourced from PubChem (CID 125076312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).