N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonamide

C16H17NO4S — CID 778794

IUPACN-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccccc1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H17NO4S/c1-12(17-22(18,19)13-7-3-2-4-8-13)16-11-20-14-9-5-6-10-15(14)21-16/h2-10,12,16-17H,11H2,1H3/t12-,16-/m0/s1
InChIKeyBIVMEGGPGLDKAG-LRDDRELGSA-N
MW319.38 g/mol
LogP2.19
Rot. Bonds4

About N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonamide

N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonamide (PubChem CID 778794) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonamide
PubChem CID778794
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC NameN-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccccc1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H17NO4S/c1-12(17-22(18,19)13-7-3-2-4-8-13)16-11-20-14-9-5-6-10-15(14)21-16/h2-10,12,16-17H,11H2,1H3/t12-,16-/m0/s1
InChIKeyBIVMEGGPGLDKAG-LRDDRELGSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine
CID 3051001
3-(1-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 91622126
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]acetamide
CID 3135715
(2S)-1-[[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(propan-2-ylamino)propan-2-ol
CID 124776136
N-[(1S)-1-cyclopentylethyl]benzenesulfonamide
CID 81388674
(3R)-N-[4-(propan-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8752942
N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]decanediamide
CID 7564254
N-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-phenylcyclopentan-1-amine
CID 946822
4-methyl-N-[(1S)-1-[(2S)-oxiran-2-yl]ethyl]benzenesulfonamide
CID 10060253
N-[(1R)-1-cycloheptylethyl]benzenesulfonamide
CID 81393099
N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-phenylpropan-1-amine;hydrochloride
CID 44655769
N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]furan-2-carboxamide
CID 878326

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonamide (CID 778794) is N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonamide is C[C@H](NS(=O)(=O)c1ccccc1)[C@@H]1COc2ccccc2O1.
What is the InChIKey of N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonamide?
The InChIKey is BIVMEGGPGLDKAG-LRDDRELGSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-12(17-22(18,19)13-7-3-2-4-8-13)16-11-20-14-9-5-6-10-15(14)21-16/h2-10,12,16-17H,11H2,1H3/t12-,16-/m0/s1.
What are the key properties of N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonamide?
N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonamide has a molecular weight of 319.38 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 778794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).