2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide

C17H13BrN2O6S2 — CID 10814746

IUPAC2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccsc2C(=O)Cc2ccc3c(c2)OCO3)c1Br
InChIInChI=1S/C17H13BrN2O6S2/c1-9-15(18)17(26-19-9)20-28(22,23)14-4-5-27-16(14)11(21)6-10-2-3-12-13(7-10)25-8-24-12/h2-5,7,20H,6,8H2,1H3
InChIKeyYBFXNLMUNIECJZ-UHFFFAOYSA-N
MW485.34 g/mol
LogP3.76
Rot. Bonds6

About 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide

2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide (PubChem CID 10814746) has the molecular formula C17H13BrN2O6S2 and a molecular weight of 485.34 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide
PubChem CID10814746
Molecular FormulaC17H13BrN2O6S2
Molecular Weight485.34 g/mol
Exact Mass483.94
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccsc2C(=O)Cc2ccc3c(c2)OCO3)c1Br
InChIInChI=1S/C17H13BrN2O6S2/c1-9-15(18)17(26-19-9)20-28(22,23)14-4-5-27-16(14)11(21)6-10-2-3-12-13(7-10)25-8-24-12/h2-5,7,20H,6,8H2,1H3
InChIKeyYBFXNLMUNIECJZ-UHFFFAOYSA-N
XLogP3.76
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.34
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Sitaxentan
CID 216235
Sitaxentan Sodium
CID 11477084
N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-3-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-2-sulfonamide
CID 44339756
2-(2-Benzo[1,3]dioxol-5-yl-acetyl)-thiophene-3-sulfonic acid (4-chloro-3-methyl-isoxazol-5-yl)-amide
CID 10138169
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide
CID 10274552
2-(2-Benzo[1,3]dioxol-5-yl-acetyl)-thiophene-3-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 10502226
2-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxolan-2-yl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide
CID 10814743
N-(4-bromo-3-methyl-5-isoxazolyl)-2-{[(3,4-methylenedioxy)benzoyl]-aminocarbonyl}thiophene-3-sulfonamide
CID 10839533
acetonitrile;N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-cyano-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide
CID 44291775
CID 60060286
CID 60060286
2-(6-Propyl-benzo[1,3]dioxol-5-yloxymethyl)-thiophene-3-sulfonic acid (4-bromo-3-methyl-isoxazol-5-yl)-amide
CID 22998456
N-(4-bromo-3-methyl-5-isoxazolyl)-2-[3,4-(methylenedioxy)-phenethyl]thiophene-3-sulfonamide
CID 23445256

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide (CID 10814746) is 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide is Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Cc2ccc3c(c2)OCO3)c1Br.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide?
The InChIKey is YBFXNLMUNIECJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O6S2/c1-9-15(18)17(26-19-9)20-28(22,23)14-4-5-27-16(14)11(21)6-10-2-3-12-13(7-10)25-8-24-12/h2-5,7,20H,6,8H2,1H3.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide?
2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide has a molecular weight of 485.34 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide is sourced from PubChem (CID 10814746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).