2-(aminomethyl)-1,3-benzoxazole-5-sulfonyl chloride

C8H7ClN2O3S — CID 118804083

IUPAC2-(aminomethyl)-1,3-benzoxazole-5-sulfonyl chloride
SMILESNCc1nc2cc(S(=O)(=O)Cl)ccc2o1
InChIInChI=1S/C8H7ClN2O3S/c9-15(12,13)5-1-2-7-6(3-5)11-8(4-10)14-7/h1-3H,4,10H2
InChIKeyCRHAXMSUXVNQDR-UHFFFAOYSA-N
MW246.67 g/mol
LogP1.21
Rot. Bonds2

About 2-(aminomethyl)-1,3-benzoxazole-5-sulfonyl chloride

2-(aminomethyl)-1,3-benzoxazole-5-sulfonyl chloride (PubChem CID 118804083) has the molecular formula C8H7ClN2O3S and a molecular weight of 246.67 g/mol. Its IUPAC name is 2-(aminomethyl)-1,3-benzoxazole-5-sulfonyl chloride.

Molecular Properties

Compound Name2-(aminomethyl)-1,3-benzoxazole-5-sulfonyl chloride
PubChem CID118804083
Molecular FormulaC8H7ClN2O3S
Molecular Weight246.67 g/mol
Exact Mass245.99
IUPAC Name2-(aminomethyl)-1,3-benzoxazole-5-sulfonyl chloride
SMILESNCc1nc2cc(S(=O)(=O)Cl)ccc2o1
InChIInChI=1S/C8H7ClN2O3S/c9-15(12,13)5-1-2-7-6(3-5)11-8(4-10)14-7/h1-3H,4,10H2
InChIKeyCRHAXMSUXVNQDR-UHFFFAOYSA-N
XLogP1.21
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.67
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1,3-benzoxazole-5-sulfonyl chloride?
The IUPAC name of 2-(aminomethyl)-1,3-benzoxazole-5-sulfonyl chloride (CID 118804083) is 2-(aminomethyl)-1,3-benzoxazole-5-sulfonyl chloride.
What is the SMILES notation for 2-(aminomethyl)-1,3-benzoxazole-5-sulfonyl chloride?
The canonical SMILES for 2-(aminomethyl)-1,3-benzoxazole-5-sulfonyl chloride is NCc1nc2cc(S(=O)(=O)Cl)ccc2o1.
What is the InChIKey of 2-(aminomethyl)-1,3-benzoxazole-5-sulfonyl chloride?
The InChIKey is CRHAXMSUXVNQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O3S/c9-15(12,13)5-1-2-7-6(3-5)11-8(4-10)14-7/h1-3H,4,10H2.
What are the key properties of 2-(aminomethyl)-1,3-benzoxazole-5-sulfonyl chloride?
2-(aminomethyl)-1,3-benzoxazole-5-sulfonyl chloride has a molecular weight of 246.67 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1,3-benzoxazole-5-sulfonyl chloride is sourced from PubChem (CID 118804083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).