cis-(1S,6R)-2,2-difluoro-6-[(6-methylsulfonylquinazolin-4-yl)amino]cyclohexan-1-ol

C15H17F2N3O3S — CID 154795294

IUPACcis-(1S,6R)-2,2-difluoro-6-[(6-methylsulfonylquinazolin-4-yl)amino]cyclohexan-1-ol
SMILESCS(=O)(=O)c1ccc2ncnc(N[C@@H]3CCCC(F)(F)[C@H]3O)c2c1
InChIInChI=1S/C15H17F2N3O3S/c1-24(22,23)9-4-5-11-10(7-9)14(19-8-18-11)20-12-3-2-6-15(16,17)13(12)21/h4-5,7-8,12-13,21H,2-3,6H2,1H3,(H,18,19,20)/t12-,13+/m1/s1
InChIKeyCCWYXGUHKTUIKA-OLZOCXBDSA-N
MW357.38 g/mol
LogP1.99
Rot. Bonds3

About cis-(1S,6R)-2,2-difluoro-6-[(6-methylsulfonylquinazolin-4-yl)amino]cyclohexan-1-ol

cis-(1S,6R)-2,2-difluoro-6-[(6-methylsulfonylquinazolin-4-yl)amino]cyclohexan-1-ol (PubChem CID 154795294) has the molecular formula C15H17F2N3O3S and a molecular weight of 357.38 g/mol. Its IUPAC name is cis-(1S,6R)-2,2-difluoro-6-[(6-methylsulfonylquinazolin-4-yl)amino]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,6R)-2,2-difluoro-6-[(6-methylsulfonylquinazolin-4-yl)amino]cyclohexan-1-ol
PubChem CID154795294
Molecular FormulaC15H17F2N3O3S
Molecular Weight357.38 g/mol
Exact Mass357.10
IUPAC Namecis-(1S,6R)-2,2-difluoro-6-[(6-methylsulfonylquinazolin-4-yl)amino]cyclohexan-1-ol
SMILESCS(=O)(=O)c1ccc2ncnc(N[C@@H]3CCCC(F)(F)[C@H]3O)c2c1
InChIInChI=1S/C15H17F2N3O3S/c1-24(22,23)9-4-5-11-10(7-9)14(19-8-18-11)20-12-3-2-6-15(16,17)13(12)21/h4-5,7-8,12-13,21H,2-3,6H2,1H3,(H,18,19,20)/t12-,13+/m1/s1
InChIKeyCCWYXGUHKTUIKA-OLZOCXBDSA-N
XLogP1.99
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,6R)-2,2-difluoro-6-[(6-methylsulfonylquinazolin-4-yl)amino]cyclohexan-1-ol?
The IUPAC name of cis-(1S,6R)-2,2-difluoro-6-[(6-methylsulfonylquinazolin-4-yl)amino]cyclohexan-1-ol (CID 154795294) is cis-(1S,6R)-2,2-difluoro-6-[(6-methylsulfonylquinazolin-4-yl)amino]cyclohexan-1-ol.
What is the SMILES notation for cis-(1S,6R)-2,2-difluoro-6-[(6-methylsulfonylquinazolin-4-yl)amino]cyclohexan-1-ol?
The canonical SMILES for cis-(1S,6R)-2,2-difluoro-6-[(6-methylsulfonylquinazolin-4-yl)amino]cyclohexan-1-ol is CS(=O)(=O)c1ccc2ncnc(N[C@@H]3CCCC(F)(F)[C@H]3O)c2c1.
What is the InChIKey of cis-(1S,6R)-2,2-difluoro-6-[(6-methylsulfonylquinazolin-4-yl)amino]cyclohexan-1-ol?
The InChIKey is CCWYXGUHKTUIKA-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H17F2N3O3S/c1-24(22,23)9-4-5-11-10(7-9)14(19-8-18-11)20-12-3-2-6-15(16,17)13(12)21/h4-5,7-8,12-13,21H,2-3,6H2,1H3,(H,18,19,20)/t12-,13+/m1/s1.
What are the key properties of cis-(1S,6R)-2,2-difluoro-6-[(6-methylsulfonylquinazolin-4-yl)amino]cyclohexan-1-ol?
cis-(1S,6R)-2,2-difluoro-6-[(6-methylsulfonylquinazolin-4-yl)amino]cyclohexan-1-ol has a molecular weight of 357.38 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,6R)-2,2-difluoro-6-[(6-methylsulfonylquinazolin-4-yl)amino]cyclohexan-1-ol is sourced from PubChem (CID 154795294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).