2-[(4-chlorophenyl)sulfonylamino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide

C18H19ClN2O5S — CID 55350091

IUPAC2-[(4-chlorophenyl)sulfonylamino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
SMILESCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H19ClN2O5S/c1-12(21-27(23,24)15-6-3-13(19)4-7-15)18(22)20-14-5-8-16-17(11-14)26-10-2-9-25-16/h3-8,11-12,21H,2,9-10H2,1H3,(H,20,22)
InChIKeyRVDJHJPLVOWDLM-UHFFFAOYSA-N
MW410.88 g/mol
LogP2.81
Rot. Bonds5

About 2-[(4-chlorophenyl)sulfonylamino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide

2-[(4-chlorophenyl)sulfonylamino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide (PubChem CID 55350091) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonylamino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonylamino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
PubChem CID55350091
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Name2-[(4-chlorophenyl)sulfonylamino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
SMILESCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H19ClN2O5S/c1-12(21-27(23,24)15-6-3-13(19)4-7-15)18(22)20-14-5-8-16-17(11-14)26-10-2-9-25-16/h3-8,11-12,21H,2,9-10H2,1H3,(H,20,22)
InChIKeyRVDJHJPLVOWDLM-UHFFFAOYSA-N
XLogP2.81
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
CID 51089546
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)sulfonylamino]propanamide
CID 124553698
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide
CID 35808455
(2R)-N-[4-(difluoromethoxy)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 25477627
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 7453372
(2S)-N-(4-acetamidophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanamide
CID 2100165
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid
CID 3963804
N-(3-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 55334987
(2S)-2-[(4-chlorophenyl)sulfonylamino]-N-(3-fluoro-4-methylphenyl)propanamide
CID 41260416
(2S)-N-(4-chlorophenyl)-2-[(4-fluorophenyl)sulfonylamino]propanamide
CID 9068716
N-(4-bromophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanamide
CID 50740332
2-[(4-chlorophenyl)sulfonylamino]-N-phenylpropanamide
CID 50740302

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonylamino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide?
The IUPAC name of 2-[(4-chlorophenyl)sulfonylamino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide (CID 55350091) is 2-[(4-chlorophenyl)sulfonylamino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonylamino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonylamino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide is CC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonylamino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide?
The InChIKey is RVDJHJPLVOWDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-12(21-27(23,24)15-6-3-13(19)4-7-15)18(22)20-14-5-8-16-17(11-14)26-10-2-9-25-16/h3-8,11-12,21H,2,9-10H2,1H3,(H,20,22).
What are the key properties of 2-[(4-chlorophenyl)sulfonylamino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide?
2-[(4-chlorophenyl)sulfonylamino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide has a molecular weight of 410.88 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonylamino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide is sourced from PubChem (CID 55350091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).