(1R)-3-(benzenesulfonyl)-N-benzyl-3,3-difluoro-1-phenylpropan-1-amine

C22H21F2NO2S — CID 135053927

IUPAC(1R)-3-(benzenesulfonyl)-N-benzyl-3,3-difluoro-1-phenylpropan-1-amine
SMILESO=S(=O)(c1ccccc1)C(F)(F)C[C@@H](NCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H21F2NO2S/c23-22(24,28(26,27)20-14-8-3-9-15-20)16-21(19-12-6-2-7-13-19)25-17-18-10-4-1-5-11-18/h1-15,21,25H,16-17H2/t21-/m1/s1
InChIKeySUNFIIFIKZSQQC-OAQYLSRUSA-N
MW401.48 g/mol
LogP4.97
Rot. Bonds8

About (1R)-3-(benzenesulfonyl)-N-benzyl-3,3-difluoro-1-phenylpropan-1-amine

(1R)-3-(benzenesulfonyl)-N-benzyl-3,3-difluoro-1-phenylpropan-1-amine (PubChem CID 135053927) has the molecular formula C22H21F2NO2S and a molecular weight of 401.48 g/mol. Its IUPAC name is (1R)-3-(benzenesulfonyl)-N-benzyl-3,3-difluoro-1-phenylpropan-1-amine.

Molecular Properties

Compound Name(1R)-3-(benzenesulfonyl)-N-benzyl-3,3-difluoro-1-phenylpropan-1-amine
PubChem CID135053927
Molecular FormulaC22H21F2NO2S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name(1R)-3-(benzenesulfonyl)-N-benzyl-3,3-difluoro-1-phenylpropan-1-amine
SMILESO=S(=O)(c1ccccc1)C(F)(F)C[C@@H](NCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H21F2NO2S/c23-22(24,28(26,27)20-14-8-3-9-15-20)16-21(19-12-6-2-7-13-19)25-17-18-10-4-1-5-11-18/h1-15,21,25H,16-17H2/t21-/m1/s1
InChIKeySUNFIIFIKZSQQC-OAQYLSRUSA-N
XLogP4.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R)-3-(benzenesulfonyl)-N-benzyl-3,3-difluoro-1-phenylpropan-1-amine?
The IUPAC name of (1R)-3-(benzenesulfonyl)-N-benzyl-3,3-difluoro-1-phenylpropan-1-amine (CID 135053927) is (1R)-3-(benzenesulfonyl)-N-benzyl-3,3-difluoro-1-phenylpropan-1-amine.
What is the SMILES notation for (1R)-3-(benzenesulfonyl)-N-benzyl-3,3-difluoro-1-phenylpropan-1-amine?
The canonical SMILES for (1R)-3-(benzenesulfonyl)-N-benzyl-3,3-difluoro-1-phenylpropan-1-amine is O=S(=O)(c1ccccc1)C(F)(F)C[C@@H](NCc1ccccc1)c1ccccc1.
What is the InChIKey of (1R)-3-(benzenesulfonyl)-N-benzyl-3,3-difluoro-1-phenylpropan-1-amine?
The InChIKey is SUNFIIFIKZSQQC-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H21F2NO2S/c23-22(24,28(26,27)20-14-8-3-9-15-20)16-21(19-12-6-2-7-13-19)25-17-18-10-4-1-5-11-18/h1-15,21,25H,16-17H2/t21-/m1/s1.
What are the key properties of (1R)-3-(benzenesulfonyl)-N-benzyl-3,3-difluoro-1-phenylpropan-1-amine?
(1R)-3-(benzenesulfonyl)-N-benzyl-3,3-difluoro-1-phenylpropan-1-amine has a molecular weight of 401.48 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-(benzenesulfonyl)-N-benzyl-3,3-difluoro-1-phenylpropan-1-amine is sourced from PubChem (CID 135053927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).