2-bromo-5-(hydroxymethyl)-3-methyl-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide

C12H13BrN2O4S — CID 106423616

IUPAC2-bromo-5-(hydroxymethyl)-3-methyl-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
SMILESCc1cc(CO)cc(S(=O)(=O)NCc2ccno2)c1Br
InChIInChI=1S/C12H13BrN2O4S/c1-8-4-9(7-16)5-11(12(8)13)20(17,18)15-6-10-2-3-14-19-10/h2-5,15-16H,6-7H2,1H3
InChIKeyXIGNQZWYEZOHCY-UHFFFAOYSA-N
MW361.22 g/mol
LogP1.72
Rot. Bonds5

About 2-bromo-5-(hydroxymethyl)-3-methyl-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide

2-bromo-5-(hydroxymethyl)-3-methyl-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide (PubChem CID 106423616) has the molecular formula C12H13BrN2O4S and a molecular weight of 361.22 g/mol. Its IUPAC name is 2-bromo-5-(hydroxymethyl)-3-methyl-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-5-(hydroxymethyl)-3-methyl-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
PubChem CID106423616
Molecular FormulaC12H13BrN2O4S
Molecular Weight361.22 g/mol
Exact Mass359.98
IUPAC Name2-bromo-5-(hydroxymethyl)-3-methyl-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
SMILESCc1cc(CO)cc(S(=O)(=O)NCc2ccno2)c1Br
InChIInChI=1S/C12H13BrN2O4S/c1-8-4-9(7-16)5-11(12(8)13)20(17,18)15-6-10-2-3-14-19-10/h2-5,15-16H,6-7H2,1H3
InChIKeyXIGNQZWYEZOHCY-UHFFFAOYSA-N
XLogP1.72
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-(furan-2-ylmethyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide
CID 114363027
2-bromo-5-(hydroxymethyl)-N-(1,2-oxazol-5-ylmethyl)furan-3-sulfonamide
CID 106423589
2-bromo-5-(methylaminomethyl)-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106424019
5-amino-2-methyl-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106413894
5-bromo-2-fluoro-3-(hydroxymethyl)-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106423571
5-amino-2,4-difluoro-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106413925
2-fluoro-4-(methylaminomethyl)-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106424004
2-bromo-N-(1,2-oxazol-5-ylmethyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide
CID 106423889
5-chloro-3-(hydroxymethyl)-2-methoxy-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106423582
2-(ethylaminomethyl)-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106423811
2-bromo-N-(2-cyclobutylethyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide
CID 114363296
5-bromo-2-nitro-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 104600366

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(hydroxymethyl)-3-methyl-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-5-(hydroxymethyl)-3-methyl-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide (CID 106423616) is 2-bromo-5-(hydroxymethyl)-3-methyl-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-5-(hydroxymethyl)-3-methyl-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-5-(hydroxymethyl)-3-methyl-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide is Cc1cc(CO)cc(S(=O)(=O)NCc2ccno2)c1Br.
What is the InChIKey of 2-bromo-5-(hydroxymethyl)-3-methyl-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is XIGNQZWYEZOHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O4S/c1-8-4-9(7-16)5-11(12(8)13)20(17,18)15-6-10-2-3-14-19-10/h2-5,15-16H,6-7H2,1H3.
What are the key properties of 2-bromo-5-(hydroxymethyl)-3-methyl-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide?
2-bromo-5-(hydroxymethyl)-3-methyl-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 361.22 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(hydroxymethyl)-3-methyl-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106423616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).