2-[(4-bromophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide

C21H17BrN2O4S2 — CID 25037684

IUPAC2-[(4-bromophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc2oc(SCc3ccc(Br)cc3)nc2c1
InChIInChI=1S/C21H17BrN2O4S2/c1-27-19-5-3-2-4-17(19)24-30(25,26)16-10-11-20-18(12-16)23-21(28-20)29-13-14-6-8-15(22)9-7-14/h2-12,24H,13H2,1H3
InChIKeyHYQCHEZNLKAQGG-UHFFFAOYSA-N
MW505.42 g/mol
LogP5.69
Rot. Bonds7

About 2-[(4-bromophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide

2-[(4-bromophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide (PubChem CID 25037684) has the molecular formula C21H17BrN2O4S2 and a molecular weight of 505.42 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
PubChem CID25037684
Molecular FormulaC21H17BrN2O4S2
Molecular Weight505.42 g/mol
Exact Mass503.98
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc2oc(SCc3ccc(Br)cc3)nc2c1
InChIInChI=1S/C21H17BrN2O4S2/c1-27-19-5-3-2-4-17(19)24-30(25,26)16-10-11-20-18(12-16)23-21(28-20)29-13-14-6-8-15(22)9-7-14/h2-12,24H,13H2,1H3
InChIKeyHYQCHEZNLKAQGG-UHFFFAOYSA-N
XLogP5.69
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.42
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 2642267
2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 16533268
2-[(1S)-1-cyanoethyl]sulfanyl-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
CID 8926890
2-amino-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
CID 4962335
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide
CID 3478023
N-(2-benzoylphenyl)-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 25039293
2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 41274677
2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41254514
2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
CID 25046162
N-[3-(dimethylsulfamoyl)phenyl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 4689194
2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 16533327
ethyl 5-[2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2390272

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide (CID 25037684) is 2-[(4-bromophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide is COc1ccccc1NS(=O)(=O)c1ccc2oc(SCc3ccc(Br)cc3)nc2c1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide?
The InChIKey is HYQCHEZNLKAQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O4S2/c1-27-19-5-3-2-4-17(19)24-30(25,26)16-10-11-20-18(12-16)23-21(28-20)29-13-14-6-8-15(22)9-7-14/h2-12,24H,13H2,1H3.
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide?
2-[(4-bromophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide has a molecular weight of 505.42 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 25037684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).