trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-(2,2-difluoroethenyl)cyclopropane-1-carboxamide

C9H12F2N2O3S — CID 67259188

IUPACtrans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-(2,2-difluoroethenyl)cyclopropane-1-carboxamide
SMILESN[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C(F)F
InChIInChI=1S/C9H12F2N2O3S/c10-7(11)3-5-4-9(5,12)8(14)13-17(15,16)6-1-2-6/h3,5-6H,1-2,4,12H2,(H,13,14)/t5-,9-/m1/s1
InChIKeyLIXKCECJQMLVTI-MLUIRONXSA-N
MW266.27 g/mol
LogP0.09
Rot. Bonds4

About trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-(2,2-difluoroethenyl)cyclopropane-1-carboxamide

trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-(2,2-difluoroethenyl)cyclopropane-1-carboxamide (PubChem CID 67259188) has the molecular formula C9H12F2N2O3S and a molecular weight of 266.27 g/mol. Its IUPAC name is trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-(2,2-difluoroethenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-(2,2-difluoroethenyl)cyclopropane-1-carboxamide
PubChem CID67259188
Molecular FormulaC9H12F2N2O3S
Molecular Weight266.27 g/mol
Exact Mass266.05
IUPAC Nametrans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-(2,2-difluoroethenyl)cyclopropane-1-carboxamide
SMILESN[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C(F)F
InChIInChI=1S/C9H12F2N2O3S/c10-7(11)3-5-4-9(5,12)8(14)13-17(15,16)6-1-2-6/h3,5-6H,1-2,4,12H2,(H,13,14)/t5-,9-/m1/s1
InChIKeyLIXKCECJQMLVTI-MLUIRONXSA-N
XLogP0.09
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-(2,2-difluoroethenyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-(2,2-difluoroethenyl)cyclopropane-1-carboxamide (CID 67259188) is trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-(2,2-difluoroethenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-(2,2-difluoroethenyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-(2,2-difluoroethenyl)cyclopropane-1-carboxamide is N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C(F)F.
What is the InChIKey of trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-(2,2-difluoroethenyl)cyclopropane-1-carboxamide?
The InChIKey is LIXKCECJQMLVTI-MLUIRONXSA-N. The full InChI is InChI=1S/C9H12F2N2O3S/c10-7(11)3-5-4-9(5,12)8(14)13-17(15,16)6-1-2-6/h3,5-6H,1-2,4,12H2,(H,13,14)/t5-,9-/m1/s1.
What are the key properties of trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-(2,2-difluoroethenyl)cyclopropane-1-carboxamide?
trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-(2,2-difluoroethenyl)cyclopropane-1-carboxamide has a molecular weight of 266.27 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-(2,2-difluoroethenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 67259188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).