N-[4-(3-chloropropylsulfonyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane

C16H26ClF2N3O3S — CID 178017481

IUPACN-[4-(3-chloropropylsulfonyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane
SMILESCC.O=S(=O)(CCCCl)C1CCC(Nc2ncc(OC(F)F)cn2)CC1
InChIInChI=1S/C14H20ClF2N3O3S.C2H6/c15-6-1-7-24(21,22)12-4-2-10(3-5-12)20-14-18-8-11(9-19-14)23-13(16)17;1-2/h8-10,12-13H,1-7H2,(H,18,19,20);1-2H3
InChIKeyWACJITOKLMWDAZ-UHFFFAOYSA-N
MW413.92 g/mol
LogP3.87
Rot. Bonds8

About N-[4-(3-chloropropylsulfonyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane

N-[4-(3-chloropropylsulfonyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane (PubChem CID 178017481) has the molecular formula C16H26ClF2N3O3S and a molecular weight of 413.92 g/mol. Its IUPAC name is N-[4-(3-chloropropylsulfonyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane.

Molecular Properties

Compound NameN-[4-(3-chloropropylsulfonyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane
PubChem CID178017481
Molecular FormulaC16H26ClF2N3O3S
Molecular Weight413.92 g/mol
Exact Mass413.14
IUPAC NameN-[4-(3-chloropropylsulfonyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane
SMILESCC.O=S(=O)(CCCCl)C1CCC(Nc2ncc(OC(F)F)cn2)CC1
InChIInChI=1S/C14H20ClF2N3O3S.C2H6/c15-6-1-7-24(21,22)12-4-2-10(3-5-12)20-14-18-8-11(9-19-14)23-13(16)17;1-2/h8-10,12-13H,1-7H2,(H,18,19,20);1-2H3
InChIKeyWACJITOKLMWDAZ-UHFFFAOYSA-N
XLogP3.87
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.92
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloropropylsulfonyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane?
The IUPAC name of N-[4-(3-chloropropylsulfonyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane (CID 178017481) is N-[4-(3-chloropropylsulfonyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane.
What is the SMILES notation for N-[4-(3-chloropropylsulfonyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane?
The canonical SMILES for N-[4-(3-chloropropylsulfonyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane is CC.O=S(=O)(CCCCl)C1CCC(Nc2ncc(OC(F)F)cn2)CC1.
What is the InChIKey of N-[4-(3-chloropropylsulfonyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane?
The InChIKey is WACJITOKLMWDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClF2N3O3S.C2H6/c15-6-1-7-24(21,22)12-4-2-10(3-5-12)20-14-18-8-11(9-19-14)23-13(16)17;1-2/h8-10,12-13H,1-7H2,(H,18,19,20);1-2H3.
What are the key properties of N-[4-(3-chloropropylsulfonyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane?
N-[4-(3-chloropropylsulfonyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane has a molecular weight of 413.92 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloropropylsulfonyl)cyclohexyl]-5-(difluoromethoxy)pyrimidin-2-amine;ethane is sourced from PubChem (CID 178017481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).