N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C17H16N2O6S3 — CID 50839904

IUPACN-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2s1
InChIInChI=1S/C17H16N2O6S3/c1-2-27(20,21)17-18-13-5-3-11(9-16(13)26-17)19-28(22,23)12-4-6-14-15(10-12)25-8-7-24-14/h3-6,9-10,19H,2,7-8H2,1H3
InChIKeyZWVPMYXASKHSKF-UHFFFAOYSA-N
MW440.52 g/mol
LogP2.66
Rot. Bonds5

About N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 50839904) has the molecular formula C17H16N2O6S3 and a molecular weight of 440.52 g/mol. Its IUPAC name is N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID50839904
Molecular FormulaC17H16N2O6S3
Molecular Weight440.52 g/mol
Exact Mass440.02
IUPAC NameN-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2s1
InChIInChI=1S/C17H16N2O6S3/c1-2-27(20,21)17-18-13-5-3-11(9-16(13)26-17)19-28(22,23)12-4-6-14-15(10-12)25-8-7-24-14/h3-6,9-10,19H,2,7-8H2,1H3
InChIKeyZWVPMYXASKHSKF-UHFFFAOYSA-N
XLogP2.66
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide with MolForge

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Related Compounds

N-(1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4990247
3-methyl-2-oxo-N-(2-propylsulfonyl-1,3-benzothiazol-6-yl)-1,3-benzoxazole-6-sulfonamide
CID 50839648
N-(3H-benzimidazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110724383
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethylbenzenesulfonamide
CID 7516335
N-naphthalen-2-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846619
N-[4-[(2S)-butan-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7940763
N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1102354
4-chloro-N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50839978
N-(6-amino-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 60791769
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
N-(4-propoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110776965
N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2273106

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 50839904) is N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2s1.
What is the InChIKey of N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is ZWVPMYXASKHSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6S3/c1-2-27(20,21)17-18-13-5-3-11(9-16(13)26-17)19-28(22,23)12-4-6-14-15(10-12)25-8-7-24-14/h3-6,9-10,19H,2,7-8H2,1H3.
What are the key properties of N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 440.52 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 50839904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).