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

C18H17BrN2O5S2 — CID 23445333

IUPACN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]thiophene-2-sulfonamide
SMILESCc1cc2c(cc1CCc1ccsc1S(=O)(=O)Nc1onc(C)c1Br)OCO2
InChIInChI=1S/C18H17BrN2O5S2/c1-10-7-14-15(25-9-24-14)8-13(10)4-3-12-5-6-27-18(12)28(22,23)21-17-16(19)11(2)20-26-17/h5-8,21H,3-4,9H2,1-2H3
InChIKeyDPFGKRGYAJNPCN-UHFFFAOYSA-N
MW485.38 g/mol
LogP4.43
Rot. Bonds6

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

N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]thiophene-2-sulfonamide (PubChem CID 23445333) has the molecular formula C18H17BrN2O5S2 and a molecular weight of 485.38 g/mol. Its IUPAC name is N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]thiophene-2-sulfonamide
PubChem CID23445333
Molecular FormulaC18H17BrN2O5S2
Molecular Weight485.38 g/mol
Exact Mass483.98
IUPAC NameN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]thiophene-2-sulfonamide
SMILESCc1cc2c(cc1CCc1ccsc1S(=O)(=O)Nc1onc(C)c1Br)OCO2
InChIInChI=1S/C18H17BrN2O5S2/c1-10-7-14-15(25-9-24-14)8-13(10)4-3-12-5-6-27-18(12)28(22,23)21-17-16(19)11(2)20-26-17/h5-8,21H,3-4,9H2,1-2H3
InChIKeyDPFGKRGYAJNPCN-UHFFFAOYSA-N
XLogP4.43
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 54.43
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
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

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]thiophene-2-sulfonamide?
The IUPAC name of 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) is N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]thiophene-2-sulfonamide?
The canonical SMILES for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]thiophene-2-sulfonamide is Cc1cc2c(cc1CCc1ccsc1S(=O)(=O)Nc1onc(C)c1Br)OCO2.
What is the InChIKey of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]thiophene-2-sulfonamide?
The InChIKey is DPFGKRGYAJNPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O5S2/c1-10-7-14-15(25-9-24-14)8-13(10)4-3-12-5-6-27-18(12)28(22,23)21-17-16(19)11(2)20-26-17/h5-8,21H,3-4,9H2,1-2H3.
What are the key properties of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]thiophene-2-sulfonamide?
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]thiophene-2-sulfonamide has a molecular weight of 485.38 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 23445333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).