N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4-methylphenyl]propanamide

C19H22N2O5S — CID 55895903

IUPACN-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4-methylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C19H22N2O5S/c1-3-19(22)20-14-6-5-13(2)16(11-14)21-27(23,24)15-7-8-17-18(12-15)26-10-4-9-25-17/h5-8,11-12,21H,3-4,9-10H2,1-2H3,(H,20,22)
InChIKeyGKYQZPFRNFYKCU-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.31
Rot. Bonds5

About N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4-methylphenyl]propanamide

N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4-methylphenyl]propanamide (PubChem CID 55895903) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4-methylphenyl]propanamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4-methylphenyl]propanamide
PubChem CID55895903
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC NameN-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4-methylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C19H22N2O5S/c1-3-19(22)20-14-6-5-13(2)16(11-14)21-27(23,24)15-7-8-17-18(12-15)26-10-4-9-25-17/h5-8,11-12,21H,3-4,9-10H2,1-2H3,(H,20,22)
InChIKeyGKYQZPFRNFYKCU-UHFFFAOYSA-N
XLogP3.31
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4-fluorophenyl]acetamide
CID 55558783
N-(5-ethyl-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110604065
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]hexanamide
CID 25469711
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoic acid
CID 4849086
4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]-2-methylbenzamide
CID 56527363
3-amino-N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]propanamide
CID 119270065
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-methyl-5-(propanoylamino)phenyl]cyclopentane-1-carboxamide
CID 55779910
N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-2-fluorophenyl]acetamide
CID 46535085
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 9171843
N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 24639179
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 42153471
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-methylsulfanylphenyl)propanamide
CID 27365344

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4-methylphenyl]propanamide?
The IUPAC name of N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4-methylphenyl]propanamide (CID 55895903) is N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4-methylphenyl]propanamide.
What is the SMILES notation for N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4-methylphenyl]propanamide?
The canonical SMILES for N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4-methylphenyl]propanamide is CCC(=O)Nc1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4-methylphenyl]propanamide?
The InChIKey is GKYQZPFRNFYKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-3-19(22)20-14-6-5-13(2)16(11-14)21-27(23,24)15-7-8-17-18(12-15)26-10-4-9-25-17/h5-8,11-12,21H,3-4,9-10H2,1-2H3,(H,20,22).
What are the key properties of N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4-methylphenyl]propanamide?
N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4-methylphenyl]propanamide has a molecular weight of 390.46 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4-methylphenyl]propanamide is sourced from PubChem (CID 55895903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).