1-[(1R,3S)-2,2-difluoro-3-phenylcyclopropyl]-N-[(2R)-2-hydroxypropyl]methanesulfonamide

C13H17F2NO3S — CID 136585401

IUPAC1-[(1R,3S)-2,2-difluoro-3-phenylcyclopropyl]-N-[(2R)-2-hydroxypropyl]methanesulfonamide
SMILESC[C@@H](O)CNS(=O)(=O)C[C@@H]1[C@@H](c2ccccc2)C1(F)F
InChIInChI=1S/C13H17F2NO3S/c1-9(17)7-16-20(18,19)8-11-12(13(11,14)15)10-5-3-2-4-6-10/h2-6,9,11-12,16-17H,7-8H2,1H3/t9-,11-,12-/m1/s1
InChIKeyPQKOCUGZXBUEAZ-YUSALJHKSA-N
MW305.35 g/mol
LogP1.34
Rot. Bonds6

About 1-[(1R,3S)-2,2-difluoro-3-phenylcyclopropyl]-N-[(2R)-2-hydroxypropyl]methanesulfonamide

1-[(1R,3S)-2,2-difluoro-3-phenylcyclopropyl]-N-[(2R)-2-hydroxypropyl]methanesulfonamide (PubChem CID 136585401) has the molecular formula C13H17F2NO3S and a molecular weight of 305.35 g/mol. Its IUPAC name is 1-[(1R,3S)-2,2-difluoro-3-phenylcyclopropyl]-N-[(2R)-2-hydroxypropyl]methanesulfonamide.

Molecular Properties

Compound Name1-[(1R,3S)-2,2-difluoro-3-phenylcyclopropyl]-N-[(2R)-2-hydroxypropyl]methanesulfonamide
PubChem CID136585401
Molecular FormulaC13H17F2NO3S
Molecular Weight305.35 g/mol
Exact Mass305.09
IUPAC Name1-[(1R,3S)-2,2-difluoro-3-phenylcyclopropyl]-N-[(2R)-2-hydroxypropyl]methanesulfonamide
SMILESC[C@@H](O)CNS(=O)(=O)C[C@@H]1[C@@H](c2ccccc2)C1(F)F
InChIInChI=1S/C13H17F2NO3S/c1-9(17)7-16-20(18,19)8-11-12(13(11,14)15)10-5-3-2-4-6-10/h2-6,9,11-12,16-17H,7-8H2,1H3/t9-,11-,12-/m1/s1
InChIKeyPQKOCUGZXBUEAZ-YUSALJHKSA-N
XLogP1.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-2,2-difluoro-3-phenylcyclopropyl]-N-[(2R)-2-hydroxypropyl]methanesulfonamide?
The IUPAC name of 1-[(1R,3S)-2,2-difluoro-3-phenylcyclopropyl]-N-[(2R)-2-hydroxypropyl]methanesulfonamide (CID 136585401) is 1-[(1R,3S)-2,2-difluoro-3-phenylcyclopropyl]-N-[(2R)-2-hydroxypropyl]methanesulfonamide.
What is the SMILES notation for 1-[(1R,3S)-2,2-difluoro-3-phenylcyclopropyl]-N-[(2R)-2-hydroxypropyl]methanesulfonamide?
The canonical SMILES for 1-[(1R,3S)-2,2-difluoro-3-phenylcyclopropyl]-N-[(2R)-2-hydroxypropyl]methanesulfonamide is C[C@@H](O)CNS(=O)(=O)C[C@@H]1[C@@H](c2ccccc2)C1(F)F.
What is the InChIKey of 1-[(1R,3S)-2,2-difluoro-3-phenylcyclopropyl]-N-[(2R)-2-hydroxypropyl]methanesulfonamide?
The InChIKey is PQKOCUGZXBUEAZ-YUSALJHKSA-N. The full InChI is InChI=1S/C13H17F2NO3S/c1-9(17)7-16-20(18,19)8-11-12(13(11,14)15)10-5-3-2-4-6-10/h2-6,9,11-12,16-17H,7-8H2,1H3/t9-,11-,12-/m1/s1.
What are the key properties of 1-[(1R,3S)-2,2-difluoro-3-phenylcyclopropyl]-N-[(2R)-2-hydroxypropyl]methanesulfonamide?
1-[(1R,3S)-2,2-difluoro-3-phenylcyclopropyl]-N-[(2R)-2-hydroxypropyl]methanesulfonamide has a molecular weight of 305.35 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-2,2-difluoro-3-phenylcyclopropyl]-N-[(2R)-2-hydroxypropyl]methanesulfonamide is sourced from PubChem (CID 136585401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).