N-(3-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide

C20H23ClN2O5S — CID 55334987

IUPACN-(3-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C20H23ClN2O5S/c1-13(2)19(20(24)22-15-6-3-5-14(21)11-15)23-29(25,26)16-7-8-17-18(12-16)28-10-4-9-27-17/h3,5-8,11-13,19,23H,4,9-10H2,1-2H3,(H,22,24)
InChIKeySJDWRNQKUJJAGZ-UHFFFAOYSA-N
MW438.93 g/mol
LogP3.44
Rot. Bonds6

About N-(3-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide

N-(3-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide (PubChem CID 55334987) has the molecular formula C20H23ClN2O5S and a molecular weight of 438.93 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
PubChem CID55334987
Molecular FormulaC20H23ClN2O5S
Molecular Weight438.93 g/mol
Exact Mass438.10
IUPAC NameN-(3-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C20H23ClN2O5S/c1-13(2)19(20(24)22-15-6-3-5-14(21)11-15)23-29(25,26)16-7-8-17-18(12-16)28-10-4-9-27-17/h3,5-8,11-13,19,23H,4,9-10H2,1-2H3,(H,22,24)
InChIKeySJDWRNQKUJJAGZ-UHFFFAOYSA-N
XLogP3.44
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(3-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2462966
(2S)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2462964
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide
CID 35808455
(2S)-N-[4-(diethylamino)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 25393006
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
CID 25481403
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(6-methyl-2-pyridinyl)butanamide
CID 55457999
(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 41295496
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
CID 7127753
N-[(1R)-1-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 9462686
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(1-phenylethyl)butanamide
CID 55334515
2-[(4-chlorophenyl)sulfonylamino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 55350091
(2R)-N-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 41154892

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide?
The IUPAC name of N-(3-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide (CID 55334987) is N-(3-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide?
The canonical SMILES for N-(3-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide is CC(C)C(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide?
The InChIKey is SJDWRNQKUJJAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O5S/c1-13(2)19(20(24)22-15-6-3-5-14(21)11-15)23-29(25,26)16-7-8-17-18(12-16)28-10-4-9-27-17/h3,5-8,11-13,19,23H,4,9-10H2,1-2H3,(H,22,24).
What are the key properties of N-(3-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide?
N-(3-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide has a molecular weight of 438.93 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide is sourced from PubChem (CID 55334987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).