N-[3-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-4-methylphenyl]cyclopropanecarboxamide

C22H25N3O6S — CID 46487284

IUPACN-[3-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-4-methylphenyl]cyclopropanecarboxamide
SMILESCc1ccc(NC(=O)C2CC2)cc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H25N3O6S/c1-14-3-6-16(23-22(27)15-4-5-15)11-18(14)24-21(26)13-25(2)32(28,29)17-7-8-19-20(12-17)31-10-9-30-19/h3,6-8,11-12,15H,4-5,9-10,13H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyZRROXVSAXWRHHS-UHFFFAOYSA-N
MW459.52 g/mol
LogP2.37
Rot. Bonds7

About N-[3-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-4-methylphenyl]cyclopropanecarboxamide

N-[3-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-4-methylphenyl]cyclopropanecarboxamide (PubChem CID 46487284) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is N-[3-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-4-methylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-4-methylphenyl]cyclopropanecarboxamide
PubChem CID46487284
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC NameN-[3-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-4-methylphenyl]cyclopropanecarboxamide
SMILESCc1ccc(NC(=O)C2CC2)cc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H25N3O6S/c1-14-3-6-16(23-22(27)15-4-5-15)11-18(14)24-21(26)13-25(2)32(28,29)17-7-8-19-20(12-17)31-10-9-30-19/h3,6-8,11-12,15H,4-5,9-10,13H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyZRROXVSAXWRHHS-UHFFFAOYSA-N
XLogP2.37
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-4-methylphenyl]cyclopropanecarboxamide with MolForge

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Related Compounds

2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(2-methylphenyl)acetamide
CID 24650475
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]acetamide
CID 24581721
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-(4-ethylphenyl)acetamide
CID 27711716
N-(3,4-diethoxyphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide
CID 29375272
N-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]cycloheptanecarboxamide
CID 131911889
N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarboxamide
CID 730787
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-(3-methoxyphenyl)acetamide
CID 7510070
N-[3-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-4-methylphenyl]propanamide
CID 55725015
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetic acid
CID 2893755
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 46650574
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 24650822
N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4-methylphenyl]propanamide
CID 55895903

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-4-methylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-4-methylphenyl]cyclopropanecarboxamide (CID 46487284) is N-[3-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-4-methylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-4-methylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-4-methylphenyl]cyclopropanecarboxamide is Cc1ccc(NC(=O)C2CC2)cc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[3-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-4-methylphenyl]cyclopropanecarboxamide?
The InChIKey is ZRROXVSAXWRHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-14-3-6-16(23-22(27)15-4-5-15)11-18(14)24-21(26)13-25(2)32(28,29)17-7-8-19-20(12-17)31-10-9-30-19/h3,6-8,11-12,15H,4-5,9-10,13H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of N-[3-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-4-methylphenyl]cyclopropanecarboxamide?
N-[3-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-4-methylphenyl]cyclopropanecarboxamide has a molecular weight of 459.52 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-4-methylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 46487284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).