N-[2-(2-cyclopropylimidazol-1-yl)ethyl]-2-(difluoromethylsulfanyl)benzamide

C16H17F2N3OS — CID 91628980

IUPACN-[2-(2-cyclopropylimidazol-1-yl)ethyl]-2-(difluoromethylsulfanyl)benzamide
SMILESO=C(NCCn1ccnc1C1CC1)c1ccccc1SC(F)F
InChIInChI=1S/C16H17F2N3OS/c17-16(18)23-13-4-2-1-3-12(13)15(22)20-8-10-21-9-7-19-14(21)11-5-6-11/h1-4,7,9,11,16H,5-6,8,10H2,(H,20,22)
InChIKeyZRGNEHKDARQMID-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.51
Rot. Bonds7

About N-[2-(2-cyclopropylimidazol-1-yl)ethyl]-2-(difluoromethylsulfanyl)benzamide

N-[2-(2-cyclopropylimidazol-1-yl)ethyl]-2-(difluoromethylsulfanyl)benzamide (PubChem CID 91628980) has the molecular formula C16H17F2N3OS and a molecular weight of 337.40 g/mol. Its IUPAC name is N-[2-(2-cyclopropylimidazol-1-yl)ethyl]-2-(difluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[2-(2-cyclopropylimidazol-1-yl)ethyl]-2-(difluoromethylsulfanyl)benzamide
PubChem CID91628980
Molecular FormulaC16H17F2N3OS
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC NameN-[2-(2-cyclopropylimidazol-1-yl)ethyl]-2-(difluoromethylsulfanyl)benzamide
SMILESO=C(NCCn1ccnc1C1CC1)c1ccccc1SC(F)F
InChIInChI=1S/C16H17F2N3OS/c17-16(18)23-13-4-2-1-3-12(13)15(22)20-8-10-21-9-7-19-14(21)11-5-6-11/h1-4,7,9,11,16H,5-6,8,10H2,(H,20,22)
InChIKeyZRGNEHKDARQMID-UHFFFAOYSA-N
XLogP3.51
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyclopropylimidazol-1-yl)ethyl]-2-(difluoromethylsulfanyl)benzamide?
The IUPAC name of N-[2-(2-cyclopropylimidazol-1-yl)ethyl]-2-(difluoromethylsulfanyl)benzamide (CID 91628980) is N-[2-(2-cyclopropylimidazol-1-yl)ethyl]-2-(difluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-[2-(2-cyclopropylimidazol-1-yl)ethyl]-2-(difluoromethylsulfanyl)benzamide?
The canonical SMILES for N-[2-(2-cyclopropylimidazol-1-yl)ethyl]-2-(difluoromethylsulfanyl)benzamide is O=C(NCCn1ccnc1C1CC1)c1ccccc1SC(F)F.
What is the InChIKey of N-[2-(2-cyclopropylimidazol-1-yl)ethyl]-2-(difluoromethylsulfanyl)benzamide?
The InChIKey is ZRGNEHKDARQMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3OS/c17-16(18)23-13-4-2-1-3-12(13)15(22)20-8-10-21-9-7-19-14(21)11-5-6-11/h1-4,7,9,11,16H,5-6,8,10H2,(H,20,22).
What are the key properties of N-[2-(2-cyclopropylimidazol-1-yl)ethyl]-2-(difluoromethylsulfanyl)benzamide?
N-[2-(2-cyclopropylimidazol-1-yl)ethyl]-2-(difluoromethylsulfanyl)benzamide has a molecular weight of 337.40 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyclopropylimidazol-1-yl)ethyl]-2-(difluoromethylsulfanyl)benzamide is sourced from PubChem (CID 91628980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).