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

C20H21F3N2O5S — CID 100581894

IUPAC(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
SMILESC[C@@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C20H21F3N2O5S/c1-13(19(26)24-11-16-12-29-17-8-3-4-9-18(17)30-16)25(31(2,27)28)15-7-5-6-14(10-15)20(21,22)23/h3-10,13,16H,11-12H2,1-2H3,(H,24,26)/t13-,16+/m0/s1
InChIKeyXOENMSFYRQZXSU-XJKSGUPXSA-N
MW458.46 g/mol
LogP2.82
Rot. Bonds6

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

(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide (PubChem CID 100581894) has the molecular formula C20H21F3N2O5S and a molecular weight of 458.46 g/mol. Its IUPAC name is (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound Name(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
PubChem CID100581894
Molecular FormulaC20H21F3N2O5S
Molecular Weight458.46 g/mol
Exact Mass458.11
IUPAC Name(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
SMILESC[C@@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C20H21F3N2O5S/c1-13(19(26)24-11-16-12-29-17-8-3-4-9-18(17)30-16)25(31(2,27)28)15-7-5-6-14(10-15)20(21,22)23/h3-10,13,16H,11-12H2,1-2H3,(H,24,26)/t13-,16+/m0/s1
InChIKeyXOENMSFYRQZXSU-XJKSGUPXSA-N
XLogP2.82
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 125075136
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-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 100582546
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 125076312
2-(2,5-dichloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide
CID 133250508
N-[2-(N-methylanilino)ethyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 132672841
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)propanamide
CID 125073598
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)propanamide
CID 132673780
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 100576988
N-(2-tert-butylsulfanylethyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 132667893
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide
CID 125074613

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide?
The IUPAC name of (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide (CID 100581894) is (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide is C[C@@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide?
The InChIKey is XOENMSFYRQZXSU-XJKSGUPXSA-N. The full InChI is InChI=1S/C20H21F3N2O5S/c1-13(19(26)24-11-16-12-29-17-8-3-4-9-18(17)30-16)25(31(2,27)28)15-7-5-6-14(10-15)20(21,22)23/h3-10,13,16H,11-12H2,1-2H3,(H,24,26)/t13-,16+/m0/s1.
What are the key properties of (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide?
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide has a molecular weight of 458.46 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 100581894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).