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

C32H38FN3O6S — CID 132752490

IUPAC2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C32H38FN3O6S/c1-4-28(32(38)34-21-23(2)3)35(17-16-24-8-6-5-7-9-24)31(37)22-36(26-12-10-25(33)11-13-26)43(39,40)27-14-15-29-30(20-27)42-19-18-41-29/h5-15,20,23,28H,4,16-19,21-22H2,1-3H3,(H,34,38)
InChIKeySAWCRBAJYWAYNV-UHFFFAOYSA-N
MW611.74 g/mol
LogP4.41
Rot. Bonds13

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

2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (PubChem CID 132752490) has the molecular formula C32H38FN3O6S and a molecular weight of 611.74 g/mol. Its IUPAC name is 2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
PubChem CID132752490
Molecular FormulaC32H38FN3O6S
Molecular Weight611.74 g/mol
Exact Mass611.25
IUPAC Name2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C32H38FN3O6S/c1-4-28(32(38)34-21-23(2)3)35(17-16-24-8-6-5-7-9-24)31(37)22-36(26-12-10-25(33)11-13-26)43(39,40)27-14-15-29-30(20-27)42-19-18-41-29/h5-15,20,23,28H,4,16-19,21-22H2,1-3H3,(H,34,38)
InChIKeySAWCRBAJYWAYNV-UHFFFAOYSA-N
XLogP4.41
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.74
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100513003
(2S)-N-cyclohexyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]butanamide
CID 100605505
2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132688701
2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133212095
2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133232701
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 132745322
2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylpropanamide
CID 132691073
(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100513473
(2R)-2-[(3-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100716296
2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132738212
2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226926
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132749241

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-(2-methylpropyl)butanamide?
The IUPAC name of 2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (CID 132752490) is 2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(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-(2-methylpropyl)butanamide?
The InChIKey is SAWCRBAJYWAYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN3O6S/c1-4-28(32(38)34-21-23(2)3)35(17-16-24-8-6-5-7-9-24)31(37)22-36(26-12-10-25(33)11-13-26)43(39,40)27-14-15-29-30(20-27)42-19-18-41-29/h5-15,20,23,28H,4,16-19,21-22H2,1-3H3,(H,34,38).
What are the key properties of 2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide has a molecular weight of 611.74 g/mol, XLogP of 4.41, 13 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-(2-methylpropyl)butanamide is sourced from PubChem (CID 132752490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).