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

C18H21N3O5S — CID 119270065

IUPAC3-amino-N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]propanamide
SMILESNCCC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C18H21N3O5S/c19-9-8-18(22)20-13-2-4-14(5-3-13)21-27(23,24)15-6-7-16-17(12-15)26-11-1-10-25-16/h2-7,12,21H,1,8-11,19H2,(H,20,22)
InChIKeyZQKAGDHKAMBHMI-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.94
Rot. Bonds6

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

3-amino-N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]propanamide (PubChem CID 119270065) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-amino-N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]propanamide.

Molecular Properties

Compound Name3-amino-N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]propanamide
PubChem CID119270065
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name3-amino-N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]propanamide
SMILESNCCC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C18H21N3O5S/c19-9-8-18(22)20-13-2-4-14(5-3-13)21-27(23,24)15-6-7-16-17(12-15)26-11-1-10-25-16/h2-7,12,21H,1,8-11,19H2,(H,20,22)
InChIKeyZQKAGDHKAMBHMI-UHFFFAOYSA-N
XLogP1.94
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]hexanamide
CID 25469711
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-2-thiophen-2-ylsulfanylacetamide
CID 43066833
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]cyclopentanecarboxamide
CID 9330132
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 42153471
N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 24639179
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-methylsulfanylphenyl)propanamide
CID 27365344
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenoxy]acetamide
CID 25334983
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 25044528
2-[(2-chlorophenyl)methoxy]-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]acetamide
CID 55792296
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-3-prop-2-enylthiourea
CID 8603795
benzyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate
CID 35451662
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 55719246

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]propanamide?
The IUPAC name of 3-amino-N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]propanamide (CID 119270065) is 3-amino-N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]propanamide.
What is the SMILES notation for 3-amino-N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]propanamide?
The canonical SMILES for 3-amino-N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]propanamide is NCCC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of 3-amino-N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]propanamide?
The InChIKey is ZQKAGDHKAMBHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c19-9-8-18(22)20-13-2-4-14(5-3-13)21-27(23,24)15-6-7-16-17(12-15)26-11-1-10-25-16/h2-7,12,21H,1,8-11,19H2,(H,20,22).
What are the key properties of 3-amino-N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]propanamide?
3-amino-N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]propanamide has a molecular weight of 391.45 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]propanamide is sourced from PubChem (CID 119270065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).