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

C17H15BrN2O5S2 — CID 23445256

IUPAC2-[2-(1,3-benzodioxol-5-yl)ethyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccsc2CCc2ccc3c(c2)OCO3)c1Br
InChIInChI=1S/C17H15BrN2O5S2/c1-10-16(18)17(25-19-10)20-27(21,22)15-6-7-26-14(15)5-3-11-2-4-12-13(8-11)24-9-23-12/h2,4,6-8,20H,3,5,9H2,1H3
InChIKeyMBZRSMYFGWYSRU-UHFFFAOYSA-N
MW471.35 g/mol
LogP4.12
Rot. Bonds6

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

2-[2-(1,3-benzodioxol-5-yl)ethyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide (PubChem CID 23445256) has the molecular formula C17H15BrN2O5S2 and a molecular weight of 471.35 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)ethyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)ethyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide
PubChem CID23445256
Molecular FormulaC17H15BrN2O5S2
Molecular Weight471.35 g/mol
Exact Mass469.96
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)ethyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccsc2CCc2ccc3c(c2)OCO3)c1Br
InChIInChI=1S/C17H15BrN2O5S2/c1-10-16(18)17(25-19-10)20-27(21,22)15-6-7-26-14(15)5-3-11-2-4-12-13(8-11)24-9-23-12/h2,4,6-8,20H,3,5,9H2,1H3
InChIKeyMBZRSMYFGWYSRU-UHFFFAOYSA-N
XLogP4.12
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
2-(2-Benzo[1,3]dioxol-5-yl-acetyl)-thiophene-3-sulfonic acid (4-bromo-3-methyl-isoxazol-5-yl)-amide
CID 10814746
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
2-[2-(1,3-benzodioxol-5-yl)-1-hydroxyethyl]-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide;ethyl acetate
CID 44292055
CID 60060286
CID 60060286

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide (CID 23445256) is 2-[2-(1,3-benzodioxol-5-yl)ethyl]-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)ethyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide is Cc1noc(NS(=O)(=O)c2ccsc2CCc2ccc3c(c2)OCO3)c1Br.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide?
The InChIKey is MBZRSMYFGWYSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O5S2/c1-10-16(18)17(25-19-10)20-27(21,22)15-6-7-26-14(15)5-3-11-2-4-12-13(8-11)24-9-23-12/h2,4,6-8,20H,3,5,9H2,1H3.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide?
2-[2-(1,3-benzodioxol-5-yl)ethyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide has a molecular weight of 471.35 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide is sourced from PubChem (CID 23445256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).