2,3-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methoxybenzenesulfonamide

C17H17Cl2NO5S — CID 133165105

IUPAC2,3-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)c2ccc3c(c2)OCCO3)c(Cl)c1Cl
InChIInChI=1S/C17H17Cl2NO5S/c1-10(11-3-4-12-14(9-11)25-8-7-24-12)20-26(21,22)15-6-5-13(23-2)16(18)17(15)19/h3-6,9-10,20H,7-8H2,1-2H3
InChIKeyNIKSWSLEHRJBNH-UHFFFAOYSA-N
MW418.30 g/mol
LogP3.81
Rot. Bonds5

About 2,3-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methoxybenzenesulfonamide

2,3-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methoxybenzenesulfonamide (PubChem CID 133165105) has the molecular formula C17H17Cl2NO5S and a molecular weight of 418.30 g/mol. Its IUPAC name is 2,3-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name2,3-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methoxybenzenesulfonamide
PubChem CID133165105
Molecular FormulaC17H17Cl2NO5S
Molecular Weight418.30 g/mol
Exact Mass417.02
IUPAC Name2,3-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)c2ccc3c(c2)OCCO3)c(Cl)c1Cl
InChIInChI=1S/C17H17Cl2NO5S/c1-10(11-3-4-12-14(9-11)25-8-7-24-12)20-26(21,22)15-6-5-13(23-2)16(18)17(15)19/h3-6,9-10,20H,7-8H2,1-2H3
InChIKeyNIKSWSLEHRJBNH-UHFFFAOYSA-N
XLogP3.81
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dichloro-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-methoxybenzenesulfonamide
CID 133188758
2-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide
CID 9356180
2,5-dichloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide
CID 92547466
2,3-dichloro-4-methoxy-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide
CID 133217876
6-[(1R)-1-(sulfamoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 95135138
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide
CID 107651412
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,4-difluorobenzenesulfonamide
CID 9356151
methyl 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]benzoate
CID 51335512
methyl 3-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]sulfamoyl]benzoate
CID 94612899
3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propane-1-sulfonamide
CID 60959785
2,3-dichloro-N-[1-(2,4-dimethylphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 43907923
4-cyano-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide
CID 9356188

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 2,3-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methoxybenzenesulfonamide (CID 133165105) is 2,3-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 2,3-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 2,3-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NC(C)c2ccc3c(c2)OCCO3)c(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methoxybenzenesulfonamide?
The InChIKey is NIKSWSLEHRJBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO5S/c1-10(11-3-4-12-14(9-11)25-8-7-24-12)20-26(21,22)15-6-5-13(23-2)16(18)17(15)19/h3-6,9-10,20H,7-8H2,1-2H3.
What are the key properties of 2,3-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methoxybenzenesulfonamide?
2,3-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methoxybenzenesulfonamide has a molecular weight of 418.30 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 133165105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).