2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide

C29H32FN3O7S — CID 132693418

IUPAC2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C29H32FN3O7S/c1-4-25(29(35)31-2)32(18-20-5-11-23(38-3)12-6-20)28(34)19-33(22-9-7-21(30)8-10-22)41(36,37)24-13-14-26-27(17-24)40-16-15-39-26/h5-14,17,25H,4,15-16,18-19H2,1-3H3,(H,31,35)
InChIKeyVOBRMSCUVJDULT-UHFFFAOYSA-N
MW585.65 g/mol
LogP3.35
Rot. Bonds11

About 2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide

2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132693418) has the molecular formula C29H32FN3O7S and a molecular weight of 585.65 g/mol. Its IUPAC name is 2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
PubChem CID132693418
Molecular FormulaC29H32FN3O7S
Molecular Weight585.65 g/mol
Exact Mass585.19
IUPAC Name2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C29H32FN3O7S/c1-4-25(29(35)31-2)32(18-20-5-11-23(38-3)12-6-20)28(34)19-33(22-9-7-21(30)8-10-22)41(36,37)24-13-14-26-27(17-24)40-16-15-39-26/h5-14,17,25H,4,15-16,18-19H2,1-3H3,(H,31,35)
InChIKeyVOBRMSCUVJDULT-UHFFFAOYSA-N
XLogP3.35
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.65
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132696524
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132690727
(2R)-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100526740
2-[(4-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132689940
(2S)-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100560733
(2R)-2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylbutanamide
CID 100574414
N-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132752497
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylbutanamide
CID 100593429
N-cyclohexyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132641886
2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132685903
2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132691945
N-butan-2-yl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132750036

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide (CID 132693418) is 2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccc(OC)cc1)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]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is VOBRMSCUVJDULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O7S/c1-4-25(29(35)31-2)32(18-20-5-11-23(38-3)12-6-20)28(34)19-33(22-9-7-21(30)8-10-22)41(36,37)24-13-14-26-27(17-24)40-16-15-39-26/h5-14,17,25H,4,15-16,18-19H2,1-3H3,(H,31,35).
What are the key properties of 2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide?
2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 585.65 g/mol, XLogP of 3.35, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132693418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).