N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C18H17N3O4S2 — CID 5310125

IUPACN-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCCc1csc(-c2cccnc2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17N3O4S2/c22-27(23,15-3-4-16-17(10-15)25-9-8-24-16)20-7-5-14-12-26-18(21-14)13-2-1-6-19-11-13/h1-4,6,10-12,20H,5,7-9H2
InChIKeyUFYNXPGRHSIIDD-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.50
Rot. Bonds6

About N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 5310125) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID5310125
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC NameN-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCCc1csc(-c2cccnc2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17N3O4S2/c22-27(23,15-3-4-16-17(10-15)25-9-8-24-16)20-7-5-14-12-26-18(21-14)13-2-1-6-19-11-13/h1-4,6,10-12,20H,5,7-9H2
InChIKeyUFYNXPGRHSIIDD-UHFFFAOYSA-N
XLogP2.50
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[4-hydroxy-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 145952772
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 3236821
N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 3240548
3,4-Dimethoxy-N-[2-(4-methyl-2-phenyl-1,3-thiazol-5-YL)ethyl]benzene-1-sulfonamide
CID 7202338
N-[2-methyl-5-(2-thiazolo[5,4-b]pyridinyl)phenyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide
CID 9550275
N-(2-methyl-4-(thiazolo[5,4-b]pyridin-2-yl)phenyl)-2,3-dihydrobenzo[b][1,4]dioxine-6-sulfonamide
CID 9551567
N-(2-(2-(4-(trifluoromethyl)phenyl)thiazol-4-yl)ethyl)-2,3-dihydrobenzo[b][1,4]dioxine-6-sulfonamide
CID 9551573
4-Methoxy-N-{[2-(pyridin-3-YL)-1,3-thiazol-4-YL]methyl}benzene-1-sulfonamide
CID 9551583
N-[4-[4-hydroxy-3-(quinolin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 145950024
N-[4-[4-hydroxy-3-[(4-methyl-3-pyridinyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 145954577
N-[4-[4-hydroxy-3-[[6-(3-methylsulfonylphenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 145957411
N-[4-[4-hydroxy-3-(2-pyridin-3-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 145960348

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 5310125) is N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(NCCc1csc(-c2cccnc2)n1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is UFYNXPGRHSIIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c22-27(23,15-3-4-16-17(10-15)25-9-8-24-16)20-7-5-14-12-26-18(21-14)13-2-1-6-19-11-13/h1-4,6,10-12,20H,5,7-9H2.
What are the key properties of N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 403.49 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 5310125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).