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

C16H14N2O4S3 — CID 2106213

IUPACN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCSc1nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2s1
InChIInChI=1S/C16H14N2O4S3/c1-23-16-17-12-4-2-10(8-15(12)24-16)18-25(19,20)11-3-5-13-14(9-11)22-7-6-21-13/h2-5,8-9,18H,6-7H2,1H3
InChIKeyAFXACOWZTDHDGP-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.59
Rot. Bonds4

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

N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 2106213) has the molecular formula C16H14N2O4S3 and a molecular weight of 394.50 g/mol. Its IUPAC name is N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID2106213
Molecular FormulaC16H14N2O4S3
Molecular Weight394.50 g/mol
Exact Mass394.01
IUPAC NameN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCSc1nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2s1
InChIInChI=1S/C16H14N2O4S3/c1-23-16-17-12-4-2-10(8-15(12)24-16)18-25(19,20)11-3-5-13-14(9-11)22-7-6-21-13/h2-5,8-9,18H,6-7H2,1H3
InChIKeyAFXACOWZTDHDGP-UHFFFAOYSA-N
XLogP3.59
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 2118309
N-[2-(6-Ethoxy-benzothiazol-2-ylsulfanyl)-ethyl]-benzenesulfonamide
CID 1951158
N-(2-methyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxin-6-sulfonamide
CID 2106159
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxyphenyl]-4-methoxybenzenesulfonamide
CID 1820529
2-[1-(3,4-Dimethoxyphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 8068610
2-[1-(2,3-Dihydro-benzo[1,4]dioxine-6-sulfonyl)-piperidin-4-yl]-benzothiazole
CID 651062
4-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 2166701
N-(5-ethoxy-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzenesulfonamide
CID 2212156
2-{[2-(2-Methoxyphenoxy)ethyl]thio}-6-nitro-1,3-benzothiazole
CID 2264137
N-(1,3-benzothiazol-2-yl)-3,4-dimethoxybenzenesulfonamide
CID 4060704
N-(3-(Benzo[d]thiazol-2-yl)thiopen-2-yl)-3,4-dimethoxybenzenesulfonamide
CID 45267157
N-(3-(Benzo[d]thiazol-2-yl)thiophen-2-yl)-2,3-dihydrobenzo[b][1,4]dioxine-6-sulfonamide
CID 45267972

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 2106213) is N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CSc1nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2s1.
What is the InChIKey of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is AFXACOWZTDHDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S3/c1-23-16-17-12-4-2-10(8-15(12)24-16)18-25(19,20)11-3-5-13-14(9-11)22-7-6-21-13/h2-5,8-9,18H,6-7H2,1H3.
What are the key properties of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 394.50 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 2106213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).