1-bromo-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)methanesulfonamide

C11H11BrN2O3S — CID 83084989

IUPAC1-bromo-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)methanesulfonamide
SMILESO=S(=O)(CBr)Nc1ccc2oc(C3CC3)nc2c1
InChIInChI=1S/C11H11BrN2O3S/c12-6-18(15,16)14-8-3-4-10-9(5-8)13-11(17-10)7-1-2-7/h3-5,7,14H,1-2,6H2
InChIKeyKXVFAZXOIPDJOH-UHFFFAOYSA-N
MW331.19 g/mol
LogP2.80
Rot. Bonds4

About 1-bromo-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)methanesulfonamide

1-bromo-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)methanesulfonamide (PubChem CID 83084989) has the molecular formula C11H11BrN2O3S and a molecular weight of 331.19 g/mol. Its IUPAC name is 1-bromo-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)methanesulfonamide
PubChem CID83084989
Molecular FormulaC11H11BrN2O3S
Molecular Weight331.19 g/mol
Exact Mass329.97
IUPAC Name1-bromo-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)methanesulfonamide
SMILESO=S(=O)(CBr)Nc1ccc2oc(C3CC3)nc2c1
InChIInChI=1S/C11H11BrN2O3S/c12-6-18(15,16)14-8-3-4-10-9(5-8)13-11(17-10)7-1-2-7/h3-5,7,14H,1-2,6H2
InChIKeyKXVFAZXOIPDJOH-UHFFFAOYSA-N
XLogP2.80
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)methanesulfonamide?
The IUPAC name of 1-bromo-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)methanesulfonamide (CID 83084989) is 1-bromo-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)methanesulfonamide.
What is the SMILES notation for 1-bromo-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)methanesulfonamide?
The canonical SMILES for 1-bromo-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)methanesulfonamide is O=S(=O)(CBr)Nc1ccc2oc(C3CC3)nc2c1.
What is the InChIKey of 1-bromo-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)methanesulfonamide?
The InChIKey is KXVFAZXOIPDJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O3S/c12-6-18(15,16)14-8-3-4-10-9(5-8)13-11(17-10)7-1-2-7/h3-5,7,14H,1-2,6H2.
What are the key properties of 1-bromo-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)methanesulfonamide?
1-bromo-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)methanesulfonamide has a molecular weight of 331.19 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)methanesulfonamide is sourced from PubChem (CID 83084989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).