6-amino-3-chloro-2-(3,3-difluoroazetidin-1-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;2-tert-butyl-6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3-benzoxazole

C34H35Cl4F4N5O9S3 — CID 158998922

IUPAC6-amino-3-chloro-2-(3,3-difluoroazetidin-1-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;2-tert-butyl-6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)Cl)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3CC(F)(F)C3)c2o1.Nc1ccc(Cl)c(S(=O)(=O)N2CC(F)(F)C2)c1O
InChIInChI=1S/C14H15ClF2N2O3S.C11H11Cl2NO3S.C9H9ClF2N2O3S/c1-13(2,3)12-18-9-5-4-8(15)11(10(9)22-12)23(20,21)19-6-14(16,17)7-19;1-11(2,3)10-14-7-5-4-6(12)9(8(7)17-10)18(13,15)16;10-5-1-2-6(13)7(15)8(5)18(16,17)14-3-9(11,12)4-14/h4-5H,6-7H2,1-3H3;4-5H,1-3H3;1-2,15H,3-4,13H2
InChIKeyJRCDWEVVPFMZKN-UHFFFAOYSA-N
MW971.68 g/mol
LogP8.39
Rot. Bonds5

About 6-amino-3-chloro-2-(3,3-difluoroazetidin-1-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;2-tert-butyl-6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3-benzoxazole

6-amino-3-chloro-2-(3,3-difluoroazetidin-1-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;2-tert-butyl-6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3-benzoxazole (PubChem CID 158998922) has the molecular formula C34H35Cl4F4N5O9S3 and a molecular weight of 971.68 g/mol. Its IUPAC name is 6-amino-3-chloro-2-(3,3-difluoroazetidin-1-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;2-tert-butyl-6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Name6-amino-3-chloro-2-(3,3-difluoroazetidin-1-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;2-tert-butyl-6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3-benzoxazole
PubChem CID158998922
Molecular FormulaC34H35Cl4F4N5O9S3
Molecular Weight971.68 g/mol
Exact Mass969.03
IUPAC Name6-amino-3-chloro-2-(3,3-difluoroazetidin-1-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;2-tert-butyl-6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)Cl)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3CC(F)(F)C3)c2o1.Nc1ccc(Cl)c(S(=O)(=O)N2CC(F)(F)C2)c1O
InChIInChI=1S/C14H15ClF2N2O3S.C11H11Cl2NO3S.C9H9ClF2N2O3S/c1-13(2,3)12-18-9-5-4-8(15)11(10(9)22-12)23(20,21)19-6-14(16,17)7-19;1-11(2,3)10-14-7-5-4-6(12)9(8(7)17-10)18(13,15)16;10-5-1-2-6(13)7(15)8(5)18(16,17)14-3-9(11,12)4-14/h4-5H,6-7H2,1-3H3;4-5H,1-3H3;1-2,15H,3-4,13H2
InChIKeyJRCDWEVVPFMZKN-UHFFFAOYSA-N
XLogP8.39
TPSA207.21 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.68
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-chloro-2-(3,3-difluoroazetidin-1-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;2-tert-butyl-6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3-benzoxazole?
The IUPAC name of 6-amino-3-chloro-2-(3,3-difluoroazetidin-1-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;2-tert-butyl-6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3-benzoxazole (CID 158998922) is 6-amino-3-chloro-2-(3,3-difluoroazetidin-1-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;2-tert-butyl-6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3-benzoxazole.
What is the SMILES notation for 6-amino-3-chloro-2-(3,3-difluoroazetidin-1-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;2-tert-butyl-6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3-benzoxazole?
The canonical SMILES for 6-amino-3-chloro-2-(3,3-difluoroazetidin-1-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;2-tert-butyl-6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3-benzoxazole is CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)Cl)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3CC(F)(F)C3)c2o1.Nc1ccc(Cl)c(S(=O)(=O)N2CC(F)(F)C2)c1O.
What is the InChIKey of 6-amino-3-chloro-2-(3,3-difluoroazetidin-1-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;2-tert-butyl-6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3-benzoxazole?
The InChIKey is JRCDWEVVPFMZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF2N2O3S.C11H11Cl2NO3S.C9H9ClF2N2O3S/c1-13(2,3)12-18-9-5-4-8(15)11(10(9)22-12)23(20,21)19-6-14(16,17)7-19;1-11(2,3)10-14-7-5-4-6(12)9(8(7)17-10)18(13,15)16;10-5-1-2-6(13)7(15)8(5)18(16,17)14-3-9(11,12)4-14/h4-5H,6-7H2,1-3H3;4-5H,1-3H3;1-2,15H,3-4,13H2.
What are the key properties of 6-amino-3-chloro-2-(3,3-difluoroazetidin-1-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;2-tert-butyl-6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3-benzoxazole?
6-amino-3-chloro-2-(3,3-difluoroazetidin-1-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;2-tert-butyl-6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3-benzoxazole has a molecular weight of 971.68 g/mol, XLogP of 8.39, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-chloro-2-(3,3-difluoroazetidin-1-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;2-tert-butyl-6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3-benzoxazole is sourced from PubChem (CID 158998922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).