N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C16H17NO4S — CID 846846

IUPACN-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C16H17NO4S/c1-12(13-5-3-2-4-6-13)17-22(18,19)14-7-8-15-16(11-14)21-10-9-20-15/h2-8,11-12,17H,9-10H2,1H3/t12-/m0/s1
InChIKeyWPZAUUXNTJSRFW-LBPRGKRZSA-N
MW319.38 g/mol
LogP2.50
Rot. Bonds4

About N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 846846) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID846846
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC NameN-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C16H17NO4S/c1-12(13-5-3-2-4-6-13)17-22(18,19)14-7-8-15-16(11-14)21-10-9-20-15/h2-8,11-12,17H,9-10H2,1H3/t12-/m0/s1
InChIKeyWPZAUUXNTJSRFW-LBPRGKRZSA-N
XLogP2.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 9462686
N-[(1R)-1-pyridin-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 26943769
N-(1-naphthalen-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 46799948
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(1-phenylethyl)butanamide
CID 55334515
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,4-difluorobenzenesulfonamide
CID 9356151
N-(1-pyridin-3-ylethyl)-1,3-benzodioxole-5-sulfonamide
CID 110724502
4-cyano-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide
CID 9356188
3,4-dimethyl-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 2408945
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid
CID 3963804
N-(4-hydroxybutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 115477966
2-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide
CID 9356180
3,4-dichloro-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 7038002

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 846846) is N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1.
What is the InChIKey of N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is WPZAUUXNTJSRFW-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-12(13-5-3-2-4-6-13)17-22(18,19)14-7-8-15-16(11-14)21-10-9-20-15/h2-8,11-12,17H,9-10H2,1H3/t12-/m0/s1.
What are the key properties of N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 319.38 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 846846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).