6-amino-3-chloro-2-(3,3-difluorocyclobutyl)sulfonylphenol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-ol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-one;2-tert-butyl-6-chloro-7-(3,3-difluorocyclobutyl)sulfonyl-1,3-benzoxazole

C55H60Cl4F4N4O14S4 — CID 160931823

IUPAC6-amino-3-chloro-2-(3,3-difluorocyclobutyl)sulfonylphenol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-ol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-one;2-tert-butyl-6-chloro-7-(3,3-difluorocyclobutyl)sulfonyl-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3CC(=O)C3)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3CC(F)(F)C3)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3CC(O)C3)c2o1.Nc1ccc(Cl)c(S(=O)(=O)C2CC(F)(F)C2)c1O
InChIInChI=1S/C15H16ClF2NO3S.C15H18ClNO4S.C15H16ClNO4S.C10H10ClF2NO3S/c1-14(2,3)13-19-10-5-4-9(16)12(11(10)22-13)23(20,21)8-6-15(17,18)7-8;2*1-15(2,3)14-17-11-5-4-10(16)13(12(11)21-14)22(19,20)9-6-8(18)7-9;11-6-1-2-7(14)8(15)9(6)18(16,17)5-3-10(12,13)4-5/h4-5,8H,6-7H2,1-3H3;4-5,8-9,18H,6-7H2,1-3H3;4-5,9H,6-7H2,1-3H3;1-2,5,15H,3-4,14H2
InChIKeySTJARJINEBOAGU-UHFFFAOYSA-N
MW1347.17 g/mol
LogP12.91
Rot. Bonds8

About 6-amino-3-chloro-2-(3,3-difluorocyclobutyl)sulfonylphenol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-ol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-one;2-tert-butyl-6-chloro-7-(3,3-difluorocyclobutyl)sulfonyl-1,3-benzoxazole

6-amino-3-chloro-2-(3,3-difluorocyclobutyl)sulfonylphenol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-ol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-one;2-tert-butyl-6-chloro-7-(3,3-difluorocyclobutyl)sulfonyl-1,3-benzoxazole (PubChem CID 160931823) has the molecular formula C55H60Cl4F4N4O14S4 and a molecular weight of 1347.17 g/mol. Its IUPAC name is 6-amino-3-chloro-2-(3,3-difluorocyclobutyl)sulfonylphenol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-ol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-one;2-tert-butyl-6-chloro-7-(3,3-difluorocyclobutyl)sulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Name6-amino-3-chloro-2-(3,3-difluorocyclobutyl)sulfonylphenol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-ol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-one;2-tert-butyl-6-chloro-7-(3,3-difluorocyclobutyl)sulfonyl-1,3-benzoxazole
PubChem CID160931823
Molecular FormulaC55H60Cl4F4N4O14S4
Molecular Weight1347.17 g/mol
Exact Mass1344.17
IUPAC Name6-amino-3-chloro-2-(3,3-difluorocyclobutyl)sulfonylphenol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-ol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-one;2-tert-butyl-6-chloro-7-(3,3-difluorocyclobutyl)sulfonyl-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3CC(=O)C3)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3CC(F)(F)C3)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3CC(O)C3)c2o1.Nc1ccc(Cl)c(S(=O)(=O)C2CC(F)(F)C2)c1O
InChIInChI=1S/C15H16ClF2NO3S.C15H18ClNO4S.C15H16ClNO4S.C10H10ClF2NO3S/c1-14(2,3)13-19-10-5-4-9(16)12(11(10)22-13)23(20,21)8-6-15(17,18)7-8;2*1-15(2,3)14-17-11-5-4-10(16)13(12(11)21-14)22(19,20)9-6-8(18)7-9;11-6-1-2-7(14)8(15)9(6)18(16,17)5-3-10(12,13)4-5/h4-5,8H,6-7H2,1-3H3;4-5,8-9,18H,6-7H2,1-3H3;4-5,9H,6-7H2,1-3H3;1-2,5,15H,3-4,14H2
InChIKeySTJARJINEBOAGU-UHFFFAOYSA-N
XLogP12.91
TPSA298.20 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001347.17
LogP ≤ 512.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 6-amino-3-chloro-2-(3,3-difluorocyclobutyl)sulfonylphenol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-ol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-one;2-tert-butyl-6-chloro-7-(3,3-difluorocyclobutyl)sulfonyl-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-chloro-2-(3,3-difluorocyclobutyl)sulfonylphenol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-ol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-one;2-tert-butyl-6-chloro-7-(3,3-difluorocyclobutyl)sulfonyl-1,3-benzoxazole?
The IUPAC name of 6-amino-3-chloro-2-(3,3-difluorocyclobutyl)sulfonylphenol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-ol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-one;2-tert-butyl-6-chloro-7-(3,3-difluorocyclobutyl)sulfonyl-1,3-benzoxazole (CID 160931823) is 6-amino-3-chloro-2-(3,3-difluorocyclobutyl)sulfonylphenol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-ol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-one;2-tert-butyl-6-chloro-7-(3,3-difluorocyclobutyl)sulfonyl-1,3-benzoxazole.
What is the SMILES notation for 6-amino-3-chloro-2-(3,3-difluorocyclobutyl)sulfonylphenol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-ol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-one;2-tert-butyl-6-chloro-7-(3,3-difluorocyclobutyl)sulfonyl-1,3-benzoxazole?
The canonical SMILES for 6-amino-3-chloro-2-(3,3-difluorocyclobutyl)sulfonylphenol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-ol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-one;2-tert-butyl-6-chloro-7-(3,3-difluorocyclobutyl)sulfonyl-1,3-benzoxazole is CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3CC(=O)C3)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3CC(F)(F)C3)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3CC(O)C3)c2o1.Nc1ccc(Cl)c(S(=O)(=O)C2CC(F)(F)C2)c1O.
What is the InChIKey of 6-amino-3-chloro-2-(3,3-difluorocyclobutyl)sulfonylphenol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-ol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-one;2-tert-butyl-6-chloro-7-(3,3-difluorocyclobutyl)sulfonyl-1,3-benzoxazole?
The InChIKey is STJARJINEBOAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF2NO3S.C15H18ClNO4S.C15H16ClNO4S.C10H10ClF2NO3S/c1-14(2,3)13-19-10-5-4-9(16)12(11(10)22-13)23(20,21)8-6-15(17,18)7-8;2*1-15(2,3)14-17-11-5-4-10(16)13(12(11)21-14)22(19,20)9-6-8(18)7-9;11-6-1-2-7(14)8(15)9(6)18(16,17)5-3-10(12,13)4-5/h4-5,8H,6-7H2,1-3H3;4-5,8-9,18H,6-7H2,1-3H3;4-5,9H,6-7H2,1-3H3;1-2,5,15H,3-4,14H2.
What are the key properties of 6-amino-3-chloro-2-(3,3-difluorocyclobutyl)sulfonylphenol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-ol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-one;2-tert-butyl-6-chloro-7-(3,3-difluorocyclobutyl)sulfonyl-1,3-benzoxazole?
6-amino-3-chloro-2-(3,3-difluorocyclobutyl)sulfonylphenol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-ol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-one;2-tert-butyl-6-chloro-7-(3,3-difluorocyclobutyl)sulfonyl-1,3-benzoxazole has a molecular weight of 1347.17 g/mol, XLogP of 12.91, 8 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-chloro-2-(3,3-difluorocyclobutyl)sulfonylphenol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-ol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutan-1-one;2-tert-butyl-6-chloro-7-(3,3-difluorocyclobutyl)sulfonyl-1,3-benzoxazole is sourced from PubChem (CID 160931823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).