2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)anilino]-N-methyl-N-phenylpropanamide

C25H27N3O5S — CID 42911747

IUPAC2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)anilino]-N-methyl-N-phenylpropanamide
SMILESCC(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C25H27N3O5S/c1-18(25(29)28(2)21-7-4-3-5-8-21)26-19-9-11-20(12-10-19)27-34(30,31)22-13-14-23-24(17-22)33-16-6-15-32-23/h3-5,7-14,17-18,26-27H,6,15-16H2,1-2H3
InChIKeyOLYCQQBXUAKGRR-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.11
Rot. Bonds7

About 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)anilino]-N-methyl-N-phenylpropanamide

2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)anilino]-N-methyl-N-phenylpropanamide (PubChem CID 42911747) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)anilino]-N-methyl-N-phenylpropanamide.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)anilino]-N-methyl-N-phenylpropanamide
PubChem CID42911747
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Name2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)anilino]-N-methyl-N-phenylpropanamide
SMILESCC(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C25H27N3O5S/c1-18(25(29)28(2)21-7-4-3-5-8-21)26-19-9-11-20(12-10-19)27-34(30,31)22-13-14-23-24(17-22)33-16-6-15-32-23/h3-5,7-14,17-18,26-27H,6,15-16H2,1-2H3
InChIKeyOLYCQQBXUAKGRR-UHFFFAOYSA-N
XLogP4.11
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(N-methylanilino)propyl]benzamide
CID 55721161
N-[4-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 40927940
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid
CID 3963804
N-[4-[[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 41119310
N-[4-[[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 41119311
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-4-(dimethylamino)benzamide
CID 24571318
N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2273106
N-[4-(dimethylaminocarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 9163812
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
CID 51089546
benzyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate
CID 35451662
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 42153471
3-amino-N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]propanamide
CID 119270065

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)anilino]-N-methyl-N-phenylpropanamide?
The IUPAC name of 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)anilino]-N-methyl-N-phenylpropanamide (CID 42911747) is 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)anilino]-N-methyl-N-phenylpropanamide.
What is the SMILES notation for 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)anilino]-N-methyl-N-phenylpropanamide?
The canonical SMILES for 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)anilino]-N-methyl-N-phenylpropanamide is CC(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C(=O)N(C)c1ccccc1.
What is the InChIKey of 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)anilino]-N-methyl-N-phenylpropanamide?
The InChIKey is OLYCQQBXUAKGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-18(25(29)28(2)21-7-4-3-5-8-21)26-19-9-11-20(12-10-19)27-34(30,31)22-13-14-23-24(17-22)33-16-6-15-32-23/h3-5,7-14,17-18,26-27H,6,15-16H2,1-2H3.
What are the key properties of 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)anilino]-N-methyl-N-phenylpropanamide?
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)anilino]-N-methyl-N-phenylpropanamide has a molecular weight of 481.57 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)anilino]-N-methyl-N-phenylpropanamide is sourced from PubChem (CID 42911747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).