2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide

C28H30FN3O6S — CID 132688701

IUPAC2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C28H30FN3O6S/c1-20(28(34)30-2)31(15-14-21-6-4-3-5-7-21)27(33)19-32(23-10-8-22(29)9-11-23)39(35,36)24-12-13-25-26(18-24)38-17-16-37-25/h3-13,18,20H,14-17,19H2,1-2H3,(H,30,34)
InChIKeyUWWRMOWNZHQXKW-UHFFFAOYSA-N
MW555.63 g/mol
LogP3.00
Rot. Bonds10

About 2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide

2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide (PubChem CID 132688701) has the molecular formula C28H30FN3O6S and a molecular weight of 555.63 g/mol. Its IUPAC name is 2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
PubChem CID132688701
Molecular FormulaC28H30FN3O6S
Molecular Weight555.63 g/mol
Exact Mass555.18
IUPAC Name2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C28H30FN3O6S/c1-20(28(34)30-2)31(15-14-21-6-4-3-5-7-21)27(33)19-32(23-10-8-22(29)9-11-23)39(35,36)24-12-13-25-26(18-24)38-17-16-37-25/h3-13,18,20H,14-17,19H2,1-2H3,(H,30,34)
InChIKeyUWWRMOWNZHQXKW-UHFFFAOYSA-N
XLogP3.00
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.63
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132752490
(2S)-N-cyclohexyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]butanamide
CID 100605505
2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylpropanamide
CID 132691073
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 132745322
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-methylpropanamide
CID 132683446
2-[(3,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132646431
(2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100721897
2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133212095
(2R)-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125053027
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132683820
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132681009
2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226926

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide?
The IUPAC name of 2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide (CID 132688701) is 2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide is CNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide?
The InChIKey is UWWRMOWNZHQXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O6S/c1-20(28(34)30-2)31(15-14-21-6-4-3-5-7-21)27(33)19-32(23-10-8-22(29)9-11-23)39(35,36)24-12-13-25-26(18-24)38-17-16-37-25/h3-13,18,20H,14-17,19H2,1-2H3,(H,30,34).
What are the key properties of 2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide?
2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide has a molecular weight of 555.63 g/mol, XLogP of 3.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide is sourced from PubChem (CID 132688701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).