2-bromo-4-(hydroxymethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide

C12H13BrN2O4S — CID 106377879

IUPAC2-bromo-4-(hydroxymethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
SMILESCc1cnc(CNS(=O)(=O)c2ccc(CO)cc2Br)o1
InChIInChI=1S/C12H13BrN2O4S/c1-8-5-14-12(19-8)6-15-20(17,18)11-3-2-9(7-16)4-10(11)13/h2-5,15-16H,6-7H2,1H3
InChIKeyNPCYXGWELXXLMO-UHFFFAOYSA-N
MW361.22 g/mol
LogP1.72
Rot. Bonds5

About 2-bromo-4-(hydroxymethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide

2-bromo-4-(hydroxymethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide (PubChem CID 106377879) has the molecular formula C12H13BrN2O4S and a molecular weight of 361.22 g/mol. Its IUPAC name is 2-bromo-4-(hydroxymethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-(hydroxymethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
PubChem CID106377879
Molecular FormulaC12H13BrN2O4S
Molecular Weight361.22 g/mol
Exact Mass359.98
IUPAC Name2-bromo-4-(hydroxymethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
SMILESCc1cnc(CNS(=O)(=O)c2ccc(CO)cc2Br)o1
InChIInChI=1S/C12H13BrN2O4S/c1-8-5-14-12(19-8)6-15-20(17,18)11-3-2-9(7-16)4-10(11)13/h2-5,15-16H,6-7H2,1H3
InChIKeyNPCYXGWELXXLMO-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

4-(hydroxymethyl)-2-methoxy-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
CID 106377906
2-bromo-5-(hydroxymethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]thiophene-3-sulfonamide
CID 106377889
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-fluoro-4-(hydroxymethyl)benzenesulfonamide
CID 106377860
2-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(hydroxymethyl)benzenesulfonamide
CID 106377965
2-chloro-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-5-(hydroxymethyl)benzenesulfonamide
CID 106377845
2-amino-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
CID 113463209
2-methoxy-4,5-dimethyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
CID 110660446
4-amino-3-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
CID 106369102
2,4-dibromo-N-[[4-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 107232776
2-amino-5-chloro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
CID 106369128
2-amino-4,6-dibromo-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
CID 106369131
2-chloro-4-cyano-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
CID 75475351

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(hydroxymethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-bromo-4-(hydroxymethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide (CID 106377879) is 2-bromo-4-(hydroxymethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-(hydroxymethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-4-(hydroxymethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide is Cc1cnc(CNS(=O)(=O)c2ccc(CO)cc2Br)o1.
What is the InChIKey of 2-bromo-4-(hydroxymethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide?
The InChIKey is NPCYXGWELXXLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O4S/c1-8-5-14-12(19-8)6-15-20(17,18)11-3-2-9(7-16)4-10(11)13/h2-5,15-16H,6-7H2,1H3.
What are the key properties of 2-bromo-4-(hydroxymethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide?
2-bromo-4-(hydroxymethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]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-4-(hydroxymethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106377879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).