N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(6-propyl-1,3-benzodioxol-5-yl)oxymethyl]thiophene-3-sulfonamide

C19H19BrN2O6S2 — CID 22998456

IUPACN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(6-propyl-1,3-benzodioxol-5-yl)oxymethyl]thiophene-3-sulfonamide
SMILESCCCc1cc2c(cc1OCc1sccc1S(=O)(=O)Nc1onc(C)c1Br)OCO2
InChIInChI=1S/C19H19BrN2O6S2/c1-3-4-12-7-14-15(27-10-26-14)8-13(12)25-9-16-17(5-6-29-16)30(23,24)22-19-18(20)11(2)21-28-19/h5-8,22H,3-4,9-10H2,1-2H3
InChIKeyIISLJISTBMPEAA-UHFFFAOYSA-N
MW515.41 g/mol
LogP4.87
Rot. Bonds8

About N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(6-propyl-1,3-benzodioxol-5-yl)oxymethyl]thiophene-3-sulfonamide

N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(6-propyl-1,3-benzodioxol-5-yl)oxymethyl]thiophene-3-sulfonamide (PubChem CID 22998456) has the molecular formula C19H19BrN2O6S2 and a molecular weight of 515.41 g/mol. Its IUPAC name is N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(6-propyl-1,3-benzodioxol-5-yl)oxymethyl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(6-propyl-1,3-benzodioxol-5-yl)oxymethyl]thiophene-3-sulfonamide
PubChem CID22998456
Molecular FormulaC19H19BrN2O6S2
Molecular Weight515.41 g/mol
Exact Mass513.99
IUPAC NameN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(6-propyl-1,3-benzodioxol-5-yl)oxymethyl]thiophene-3-sulfonamide
SMILESCCCc1cc2c(cc1OCc1sccc1S(=O)(=O)Nc1onc(C)c1Br)OCO2
InChIInChI=1S/C19H19BrN2O6S2/c1-3-4-12-7-14-15(27-10-26-14)8-13(12)25-9-16-17(5-6-29-16)30(23,24)22-19-18(20)11(2)21-28-19/h5-8,22H,3-4,9-10H2,1-2H3
InChIKeyIISLJISTBMPEAA-UHFFFAOYSA-N
XLogP4.87
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.41
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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)phenoxycarbonyl]-thiophene-3-sulfonamide
CID 9826741
2-(Benzo[1,3]dioxol-5-yloxymethyl)-thiophene-3-sulfonic acid (4-bromo-3-methyl-isoxazol-5-yl)-amide
CID 23445227
N-(4-bromo-3-methyl-5-isoxazolyl)-2-[3,4-(methylenedioxy)-phenethyl]thiophene-3-sulfonamide
CID 23445256
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]thiophene-3-sulfonamide
CID 23445304
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]thiophene-2-sulfonamide
CID 23445333
2-(2,4-Dimethyl-phenoxymethyl)-thiophene-3-sulfonic acid (4-bromo-3-methyl-isoxazol-5-yl)-amide
CID 23445379
3-(2-Benzo[1,3]dioxol-5-yl-ethyl)-thiophene-2-sulfonic acid (4-bromo-3-methyl-isoxazol-5-yl)-amide
CID 23445438
3-(2-Benzo[1,3]dioxol-5-yl-vinyl)-thiophene-2-sulfonic acid (4-bromo-3-methyl-isoxazol-5-yl)-amide
CID 23445458
3-(Benzo[1,3]dioxol-5-yloxymethyl)-thiophene-2-sulfonic acid (4-bromo-3-methyl-isoxazol-5-yl)-amide
CID 23445523

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(6-propyl-1,3-benzodioxol-5-yl)oxymethyl]thiophene-3-sulfonamide?
The IUPAC name of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(6-propyl-1,3-benzodioxol-5-yl)oxymethyl]thiophene-3-sulfonamide (CID 22998456) is N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(6-propyl-1,3-benzodioxol-5-yl)oxymethyl]thiophene-3-sulfonamide.
What is the SMILES notation for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(6-propyl-1,3-benzodioxol-5-yl)oxymethyl]thiophene-3-sulfonamide?
The canonical SMILES for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(6-propyl-1,3-benzodioxol-5-yl)oxymethyl]thiophene-3-sulfonamide is CCCc1cc2c(cc1OCc1sccc1S(=O)(=O)Nc1onc(C)c1Br)OCO2.
What is the InChIKey of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(6-propyl-1,3-benzodioxol-5-yl)oxymethyl]thiophene-3-sulfonamide?
The InChIKey is IISLJISTBMPEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O6S2/c1-3-4-12-7-14-15(27-10-26-14)8-13(12)25-9-16-17(5-6-29-16)30(23,24)22-19-18(20)11(2)21-28-19/h5-8,22H,3-4,9-10H2,1-2H3.
What are the key properties of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(6-propyl-1,3-benzodioxol-5-yl)oxymethyl]thiophene-3-sulfonamide?
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(6-propyl-1,3-benzodioxol-5-yl)oxymethyl]thiophene-3-sulfonamide has a molecular weight of 515.41 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(6-propyl-1,3-benzodioxol-5-yl)oxymethyl]thiophene-3-sulfonamide is sourced from PubChem (CID 22998456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).