2-benzyl-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide

C19H15BrN2O3S2 — CID 10276523

IUPAC2-benzyl-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide
SMILESCc1noc(NS(=O)(=O)c2c(Cc3ccccc3)sc3ccccc23)c1Br
InChIInChI=1S/C19H15BrN2O3S2/c1-12-17(20)19(25-21-12)22-27(23,24)18-14-9-5-6-10-15(14)26-16(18)11-13-7-3-2-4-8-13/h2-10,22H,11H2,1H3
InChIKeyDKYWDVFWZCTCCX-UHFFFAOYSA-N
MW463.38 g/mol
LogP5.35
Rot. Bonds5

About 2-benzyl-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide

2-benzyl-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide (PubChem CID 10276523) has the molecular formula C19H15BrN2O3S2 and a molecular weight of 463.38 g/mol. Its IUPAC name is 2-benzyl-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide.

Molecular Properties

Compound Name2-benzyl-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide
PubChem CID10276523
Molecular FormulaC19H15BrN2O3S2
Molecular Weight463.38 g/mol
Exact Mass461.97
IUPAC Name2-benzyl-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide
SMILESCc1noc(NS(=O)(=O)c2c(Cc3ccccc3)sc3ccccc23)c1Br
InChIInChI=1S/C19H15BrN2O3S2/c1-12-17(20)19(25-21-12)22-27(23,24)18-14-9-5-6-10-15(14)26-16(18)11-13-7-3-2-4-8-13/h2-10,22H,11H2,1H3
InChIKeyDKYWDVFWZCTCCX-UHFFFAOYSA-N
XLogP5.35
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.38
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2,4-Dimethyl-phenyl)-acetyl]-thiophene-3-sulfonic acid (4-bromo-3-methyl-isoxazol-5-yl)-amide
CID 10648006
N-(3,4-Dimethyl-isoxazol-5-yl)-2-thiophen-3-yl-benzenesulfonamide
CID 9840650
N-(3,4-Dimethyl-isoxazol-5-yl)-2-thiophen-2-yl-benzenesulfonamide
CID 9927658
N-(4-bromo-3-methyl-5-isoxazolyl)-2-[(4-methylphenyl)acetyl]thiophene-3-sulfonamide
CID 10695071
4''-Isopropylsulfanyl-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 10501299
3-(4-Propyl-phenyl)-thiophene-2-sulfonic acid (4-bromo-3-methyl-isoxazol-5-yl)-amide
CID 10275056
3-(2-Methyl-4-propyl-phenyl)-thiophene-2-sulfonic acid (4-bromo-3-methyl-isoxazol-5-yl)-amide
CID 10366742
2-[2-(2,4,6-Trimethyl-phenyl)-ethyl]-thiophene-3-sulfonic acid (4-bromo-3-methyl-isoxazol-5-yl)-amide
CID 10479787
N-(4-Bromo-3-methyl-1,2-oxazol-5-yl)[1,1'-biphenyl]-4-sulfonamide
CID 15453172
N-(4-bromo-3-methyl-5-isoxazolyl)-2-biphenylsulfonamide
CID 15453177
N-(4-bromo-3-methyl-5-isoxazolyl)-3-biphenylsulfonamide
CID 15453179
N-(4-Bromo-3-methyl-5-isoxazolyl)-2-toluenesulfonamide
CID 18617327

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide?
The IUPAC name of 2-benzyl-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide (CID 10276523) is 2-benzyl-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide.
What is the SMILES notation for 2-benzyl-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide?
The canonical SMILES for 2-benzyl-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide is Cc1noc(NS(=O)(=O)c2c(Cc3ccccc3)sc3ccccc23)c1Br.
What is the InChIKey of 2-benzyl-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide?
The InChIKey is DKYWDVFWZCTCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O3S2/c1-12-17(20)19(25-21-12)22-27(23,24)18-14-9-5-6-10-15(14)26-16(18)11-13-7-3-2-4-8-13/h2-10,22H,11H2,1H3.
What are the key properties of 2-benzyl-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide?
2-benzyl-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide has a molecular weight of 463.38 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide is sourced from PubChem (CID 10276523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).