N-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetyl]amino]benzamide

C27H28FN3O6S — CID 43899845

IUPACN-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetyl]amino]benzamide
SMILESCCC(C)NC(=O)c1ccccc1NC(=O)CN(c1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H28FN3O6S/c1-3-18(2)29-27(33)22-9-4-5-10-23(22)30-26(32)17-31(20-8-6-7-19(28)15-20)38(34,35)21-11-12-24-25(16-21)37-14-13-36-24/h4-12,15-16,18H,3,13-14,17H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyMDYAZGSGIMKPCH-UHFFFAOYSA-N
MW541.60 g/mol
LogP3.96
Rot. Bonds9

About N-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetyl]amino]benzamide

N-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetyl]amino]benzamide (PubChem CID 43899845) has the molecular formula C27H28FN3O6S and a molecular weight of 541.60 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetyl]amino]benzamide
PubChem CID43899845
Molecular FormulaC27H28FN3O6S
Molecular Weight541.60 g/mol
Exact Mass541.17
IUPAC NameN-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetyl]amino]benzamide
SMILESCCC(C)NC(=O)c1ccccc1NC(=O)CN(c1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H28FN3O6S/c1-3-18(2)29-27(33)22-9-4-5-10-23(22)30-26(32)17-31(20-8-6-7-19(28)15-20)38(34,35)21-11-12-24-25(16-21)37-14-13-36-24/h4-12,15-16,18H,3,13-14,17H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyMDYAZGSGIMKPCH-UHFFFAOYSA-N
XLogP3.96
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-(2-methylphenyl)acetamide
CID 30257800
N-[(2S)-butan-2-yl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide
CID 40645630
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-(4-phenylbutan-2-yl)acetamide
CID 43900852
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 1210649
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 1005944
N-(4-bromo-2-fluorophenyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide
CID 43900067
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methylphenyl)acetamide
CID 1075546
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-ethylsulfanylphenyl)acetamide
CID 38013012
N-butan-2-yl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
CID 2948118
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-(4-iodophenyl)acetamide
CID 43899450
2-[[2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 43899882
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 43900353

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetyl]amino]benzamide?
The IUPAC name of N-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetyl]amino]benzamide (CID 43899845) is N-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetyl]amino]benzamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetyl]amino]benzamide?
The canonical SMILES for N-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetyl]amino]benzamide is CCC(C)NC(=O)c1ccccc1NC(=O)CN(c1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetyl]amino]benzamide?
The InChIKey is MDYAZGSGIMKPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O6S/c1-3-18(2)29-27(33)22-9-4-5-10-23(22)30-26(32)17-31(20-8-6-7-19(28)15-20)38(34,35)21-11-12-24-25(16-21)37-14-13-36-24/h4-12,15-16,18H,3,13-14,17H2,1-2H3,(H,29,33)(H,30,32).
What are the key properties of N-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetyl]amino]benzamide?
N-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetyl]amino]benzamide has a molecular weight of 541.60 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetyl]amino]benzamide is sourced from PubChem (CID 43899845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).