2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,2-difluoro-N,N-dimethylethanamine

C15H19ClF2N2O3S — CID 129316059

IUPAC2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,2-difluoro-N,N-dimethylethanamine
SMILESCN(C)CC(F)(F)S(=O)(=O)c1c(Cl)ccc2nc(C(C)(C)C)oc12
InChIInChI=1S/C15H19ClF2N2O3S/c1-14(2,3)13-19-10-7-6-9(16)12(11(10)23-13)24(21,22)15(17,18)8-20(4)5/h6-7H,8H2,1-5H3
InChIKeyAEPBSHNRVFGQPQ-UHFFFAOYSA-N
MW380.84 g/mol
LogP3.71
Rot. Bonds4

About 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,2-difluoro-N,N-dimethylethanamine

2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,2-difluoro-N,N-dimethylethanamine (PubChem CID 129316059) has the molecular formula C15H19ClF2N2O3S and a molecular weight of 380.84 g/mol. Its IUPAC name is 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,2-difluoro-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,2-difluoro-N,N-dimethylethanamine
PubChem CID129316059
Molecular FormulaC15H19ClF2N2O3S
Molecular Weight380.84 g/mol
Exact Mass380.08
IUPAC Name2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,2-difluoro-N,N-dimethylethanamine
SMILESCN(C)CC(F)(F)S(=O)(=O)c1c(Cl)ccc2nc(C(C)(C)C)oc12
InChIInChI=1S/C15H19ClF2N2O3S/c1-14(2,3)13-19-10-7-6-9(16)12(11(10)23-13)24(21,22)15(17,18)8-20(4)5/h6-7H,8H2,1-5H3
InChIKeyAEPBSHNRVFGQPQ-UHFFFAOYSA-N
XLogP3.71
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,2-difluoro-N,N-dimethylethanamine?
The IUPAC name of 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,2-difluoro-N,N-dimethylethanamine (CID 129316059) is 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,2-difluoro-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,2-difluoro-N,N-dimethylethanamine?
The canonical SMILES for 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,2-difluoro-N,N-dimethylethanamine is CN(C)CC(F)(F)S(=O)(=O)c1c(Cl)ccc2nc(C(C)(C)C)oc12.
What is the InChIKey of 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,2-difluoro-N,N-dimethylethanamine?
The InChIKey is AEPBSHNRVFGQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClF2N2O3S/c1-14(2,3)13-19-10-7-6-9(16)12(11(10)23-13)24(21,22)15(17,18)8-20(4)5/h6-7H,8H2,1-5H3.
What are the key properties of 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,2-difluoro-N,N-dimethylethanamine?
2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,2-difluoro-N,N-dimethylethanamine has a molecular weight of 380.84 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,2-difluoro-N,N-dimethylethanamine is sourced from PubChem (CID 129316059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).