N-[(1R)-1-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C17H18ClNO4S — CID 9462686

IUPACN-[(1R)-1-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1cccc(Cl)c1
InChIInChI=1S/C17H18ClNO4S/c1-12(13-4-2-5-14(18)10-13)19-24(20,21)15-6-7-16-17(11-15)23-9-3-8-22-16/h2,4-7,10-12,19H,3,8-9H2,1H3/t12-/m1/s1
InChIKeyCLRSDTFTBJPQIC-GFCCVEGCSA-N
MW367.85 g/mol
LogP3.54
Rot. Bonds4

About N-[(1R)-1-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[(1R)-1-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 9462686) has the molecular formula C17H18ClNO4S and a molecular weight of 367.85 g/mol. Its IUPAC name is N-[(1R)-1-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID9462686
Molecular FormulaC17H18ClNO4S
Molecular Weight367.85 g/mol
Exact Mass367.06
IUPAC NameN-[(1R)-1-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1cccc(Cl)c1
InChIInChI=1S/C17H18ClNO4S/c1-12(13-4-2-5-14(18)10-13)19-24(20,21)15-6-7-16-17(11-15)23-9-3-8-22-16/h2,4-7,10-12,19H,3,8-9H2,1H3/t12-/m1/s1
InChIKeyCLRSDTFTBJPQIC-GFCCVEGCSA-N
XLogP3.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846846
N-(3-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 55334987
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid
CID 3963804
N-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42344702
4-amino-N-[1-(3-chlorophenyl)ethyl]benzenesulfonamide
CID 61106355
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,4-difluorobenzenesulfonamide
CID 9356151
N-(1-hydroxy-3-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 79247471
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(1-phenylethyl)butanamide
CID 55334515
(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
2,5-dichloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide
CID 92547466
N-[1-(3-chlorophenyl)ethyl]-2-oxochromene-6-sulfonamide
CID 134002377

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[(1R)-1-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 9462686) is N-[(1R)-1-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[(1R)-1-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[(1R)-1-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1cccc(Cl)c1.
What is the InChIKey of N-[(1R)-1-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is CLRSDTFTBJPQIC-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18ClNO4S/c1-12(13-4-2-5-14(18)10-13)19-24(20,21)15-6-7-16-17(11-15)23-9-3-8-22-16/h2,4-7,10-12,19H,3,8-9H2,1H3/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[(1R)-1-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 367.85 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 9462686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).