6-amino-3-chloro-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;2-tert-butyl-6-chloro-7-(4,4-difluoropiperidin-1-yl)sulfonyl-1,3-benzoxazole

C38H43Cl4F4N5O9S3 — CID 161168238

IUPAC6-amino-3-chloro-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;2-tert-butyl-6-chloro-7-(4,4-difluoropiperidin-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)N3CCC(F)(F)CC3)c2o1.Nc1ccc(Cl)c(S(=O)(=O)N2CCC(F)(F)CC2)c1O
InChIInChI=1S/C16H19ClF2N2O3S.C11H11Cl2NO3S.C11H13ClF2N2O3S/c1-15(2,3)14-20-11-5-4-10(17)13(12(11)24-14)25(22,23)21-8-6-16(18,19)7-9-21;1-11(2,3)10-14-7-5-4-6(12)9(8(7)17-10)18(13,15)16;12-7-1-2-8(15)9(17)10(7)20(18,19)16-5-3-11(13,14)4-6-16/h4-5H,6-9H2,1-3H3;4-5H,1-3H3;1-2,17H,3-6,15H2
InChIKeyUQVKNMLAOZEURS-UHFFFAOYSA-N
MW1027.79 g/mol
LogP9.95
Rot. Bonds5

About 6-amino-3-chloro-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;2-tert-butyl-6-chloro-7-(4,4-difluoropiperidin-1-yl)sulfonyl-1,3-benzoxazole

6-amino-3-chloro-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;2-tert-butyl-6-chloro-7-(4,4-difluoropiperidin-1-yl)sulfonyl-1,3-benzoxazole (PubChem CID 161168238) has the molecular formula C38H43Cl4F4N5O9S3 and a molecular weight of 1027.79 g/mol. Its IUPAC name is 6-amino-3-chloro-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;2-tert-butyl-6-chloro-7-(4,4-difluoropiperidin-1-yl)sulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Name6-amino-3-chloro-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;2-tert-butyl-6-chloro-7-(4,4-difluoropiperidin-1-yl)sulfonyl-1,3-benzoxazole
PubChem CID161168238
Molecular FormulaC38H43Cl4F4N5O9S3
Molecular Weight1027.79 g/mol
Exact Mass1025.09
IUPAC Name6-amino-3-chloro-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;2-tert-butyl-6-chloro-7-(4,4-difluoropiperidin-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)N3CCC(F)(F)CC3)c2o1.Nc1ccc(Cl)c(S(=O)(=O)N2CCC(F)(F)CC2)c1O
InChIInChI=1S/C16H19ClF2N2O3S.C11H11Cl2NO3S.C11H13ClF2N2O3S/c1-15(2,3)14-20-11-5-4-10(17)13(12(11)24-14)25(22,23)21-8-6-16(18,19)7-9-21;1-11(2,3)10-14-7-5-4-6(12)9(8(7)17-10)18(13,15)16;12-7-1-2-8(15)9(17)10(7)20(18,19)16-5-3-11(13,14)4-6-16/h4-5H,6-9H2,1-3H3;4-5H,1-3H3;1-2,17H,3-6,15H2
InChIKeyUQVKNMLAOZEURS-UHFFFAOYSA-N
XLogP9.95
TPSA207.21 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.79
LogP ≤ 59.95
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'}

Analyze 6-amino-3-chloro-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;2-tert-butyl-6-chloro-7-(4,4-difluoropiperidin-1-yl)sulfonyl-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-chloro-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;2-tert-butyl-6-chloro-7-(4,4-difluoropiperidin-1-yl)sulfonyl-1,3-benzoxazole?
The IUPAC name of 6-amino-3-chloro-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;2-tert-butyl-6-chloro-7-(4,4-difluoropiperidin-1-yl)sulfonyl-1,3-benzoxazole (CID 161168238) is 6-amino-3-chloro-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;2-tert-butyl-6-chloro-7-(4,4-difluoropiperidin-1-yl)sulfonyl-1,3-benzoxazole.
What is the SMILES notation for 6-amino-3-chloro-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;2-tert-butyl-6-chloro-7-(4,4-difluoropiperidin-1-yl)sulfonyl-1,3-benzoxazole?
The canonical SMILES for 6-amino-3-chloro-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;2-tert-butyl-6-chloro-7-(4,4-difluoropiperidin-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)N3CCC(F)(F)CC3)c2o1.Nc1ccc(Cl)c(S(=O)(=O)N2CCC(F)(F)CC2)c1O.
What is the InChIKey of 6-amino-3-chloro-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;2-tert-butyl-6-chloro-7-(4,4-difluoropiperidin-1-yl)sulfonyl-1,3-benzoxazole?
The InChIKey is UQVKNMLAOZEURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF2N2O3S.C11H11Cl2NO3S.C11H13ClF2N2O3S/c1-15(2,3)14-20-11-5-4-10(17)13(12(11)24-14)25(22,23)21-8-6-16(18,19)7-9-21;1-11(2,3)10-14-7-5-4-6(12)9(8(7)17-10)18(13,15)16;12-7-1-2-8(15)9(17)10(7)20(18,19)16-5-3-11(13,14)4-6-16/h4-5H,6-9H2,1-3H3;4-5H,1-3H3;1-2,17H,3-6,15H2.
What are the key properties of 6-amino-3-chloro-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;2-tert-butyl-6-chloro-7-(4,4-difluoropiperidin-1-yl)sulfonyl-1,3-benzoxazole?
6-amino-3-chloro-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;2-tert-butyl-6-chloro-7-(4,4-difluoropiperidin-1-yl)sulfonyl-1,3-benzoxazole has a molecular weight of 1027.79 g/mol, XLogP of 9.95, 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-(4,4-difluoropiperidin-1-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;2-tert-butyl-6-chloro-7-(4,4-difluoropiperidin-1-yl)sulfonyl-1,3-benzoxazole is sourced from PubChem (CID 161168238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).