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

C21H23F3N2O5S — CID 100582546

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
SMILESCS(=O)(=O)N(CCCC(=O)NC[C@@H]1COc2ccccc2O1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O5S/c1-32(28,29)26(16-7-4-6-15(12-16)21(22,23)24)11-5-10-20(27)25-13-17-14-30-18-8-2-3-9-19(18)31-17/h2-4,6-9,12,17H,5,10-11,13-14H2,1H3,(H,25,27)/t17-/m1/s1
InChIKeyQUULVLBFOFPNKP-QGZVFWFLSA-N
MW472.49 g/mol
LogP3.21
Rot. Bonds8

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

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (PubChem CID 100582546) has the molecular formula C21H23F3N2O5S and a molecular weight of 472.49 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
PubChem CID100582546
Molecular FormulaC21H23F3N2O5S
Molecular Weight472.49 g/mol
Exact Mass472.13
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
SMILESCS(=O)(=O)N(CCCC(=O)NC[C@@H]1COc2ccccc2O1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O5S/c1-32(28,29)26(16-7-4-6-15(12-16)21(22,23)24)11-5-10-20(27)25-13-17-14-30-18-8-2-3-9-19(18)31-17/h2-4,6-9,12,17H,5,10-11,13-14H2,1H3,(H,25,27)/t17-/m1/s1
InChIKeyQUULVLBFOFPNKP-QGZVFWFLSA-N
XLogP3.21
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-chloro-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide
CID 100581382
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 133250522
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide
CID 100577711
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butanamide
CID 133250557
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 100582568
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 100581894
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 133250564
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
CID 133250791
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125071455
N-(3-methoxypropyl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286873
4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(pyridin-2-ylmethyl)butanamide
CID 53286844
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 133250500

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (CID 100582546) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is CS(=O)(=O)N(CCCC(=O)NC[C@@H]1COc2ccccc2O1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
The InChIKey is QUULVLBFOFPNKP-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23F3N2O5S/c1-32(28,29)26(16-7-4-6-15(12-16)21(22,23)24)11-5-10-20(27)25-13-17-14-30-18-8-2-3-9-19(18)31-17/h2-4,6-9,12,17H,5,10-11,13-14H2,1H3,(H,25,27)/t17-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide has a molecular weight of 472.49 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is sourced from PubChem (CID 100582546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).