2-tert-butyl-6-chloro-N-methoxy-N-methyl-1,3-benzoxazole-7-sulfonamide

C13H17ClN2O4S — CID 71721510

IUPAC2-tert-butyl-6-chloro-N-methoxy-N-methyl-1,3-benzoxazole-7-sulfonamide
SMILESCON(C)S(=O)(=O)c1c(Cl)ccc2nc(C(C)(C)C)oc12
InChIInChI=1S/C13H17ClN2O4S/c1-13(2,3)12-15-9-7-6-8(14)11(10(9)20-12)21(17,18)16(4)19-5/h6-7H,1-5H3
InChIKeyALPWDUCGTAPWMC-UHFFFAOYSA-N
MW332.81 g/mol
LogP2.96
Rot. Bonds3

About 2-tert-butyl-6-chloro-N-methoxy-N-methyl-1,3-benzoxazole-7-sulfonamide

2-tert-butyl-6-chloro-N-methoxy-N-methyl-1,3-benzoxazole-7-sulfonamide (PubChem CID 71721510) has the molecular formula C13H17ClN2O4S and a molecular weight of 332.81 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-N-methoxy-N-methyl-1,3-benzoxazole-7-sulfonamide.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-N-methoxy-N-methyl-1,3-benzoxazole-7-sulfonamide
PubChem CID71721510
Molecular FormulaC13H17ClN2O4S
Molecular Weight332.81 g/mol
Exact Mass332.06
IUPAC Name2-tert-butyl-6-chloro-N-methoxy-N-methyl-1,3-benzoxazole-7-sulfonamide
SMILESCON(C)S(=O)(=O)c1c(Cl)ccc2nc(C(C)(C)C)oc12
InChIInChI=1S/C13H17ClN2O4S/c1-13(2,3)12-15-9-7-6-8(14)11(10(9)20-12)21(17,18)16(4)19-5/h6-7H,1-5H3
InChIKeyALPWDUCGTAPWMC-UHFFFAOYSA-N
XLogP2.96
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-N-methoxy-N-methyl-1,3-benzoxazole-7-sulfonamide?
The IUPAC name of 2-tert-butyl-6-chloro-N-methoxy-N-methyl-1,3-benzoxazole-7-sulfonamide (CID 71721510) is 2-tert-butyl-6-chloro-N-methoxy-N-methyl-1,3-benzoxazole-7-sulfonamide.
What is the SMILES notation for 2-tert-butyl-6-chloro-N-methoxy-N-methyl-1,3-benzoxazole-7-sulfonamide?
The canonical SMILES for 2-tert-butyl-6-chloro-N-methoxy-N-methyl-1,3-benzoxazole-7-sulfonamide is CON(C)S(=O)(=O)c1c(Cl)ccc2nc(C(C)(C)C)oc12.
What is the InChIKey of 2-tert-butyl-6-chloro-N-methoxy-N-methyl-1,3-benzoxazole-7-sulfonamide?
The InChIKey is ALPWDUCGTAPWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4S/c1-13(2,3)12-15-9-7-6-8(14)11(10(9)20-12)21(17,18)16(4)19-5/h6-7H,1-5H3.
What are the key properties of 2-tert-butyl-6-chloro-N-methoxy-N-methyl-1,3-benzoxazole-7-sulfonamide?
2-tert-butyl-6-chloro-N-methoxy-N-methyl-1,3-benzoxazole-7-sulfonamide has a molecular weight of 332.81 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-N-methoxy-N-methyl-1,3-benzoxazole-7-sulfonamide is sourced from PubChem (CID 71721510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).