(3S)-1-(benzenesulfonyl)-N-benzyl-1,1-difluoro-5-methylhexan-3-amine

C20H25F2NO2S — CID 102158176

IUPAC(3S)-1-(benzenesulfonyl)-N-benzyl-1,1-difluoro-5-methylhexan-3-amine
SMILESCC(C)C[C@@H](CC(F)(F)S(=O)(=O)c1ccccc1)NCc1ccccc1
InChIInChI=1S/C20H25F2NO2S/c1-16(2)13-18(23-15-17-9-5-3-6-10-17)14-20(21,22)26(24,25)19-11-7-4-8-12-19/h3-12,16,18,23H,13-15H2,1-2H3/t18-/m0/s1
InChIKeyLCTTUVCZEKWBQY-SFHVURJKSA-N
MW381.49 g/mol
LogP4.65
Rot. Bonds9

About (3S)-1-(benzenesulfonyl)-N-benzyl-1,1-difluoro-5-methylhexan-3-amine

(3S)-1-(benzenesulfonyl)-N-benzyl-1,1-difluoro-5-methylhexan-3-amine (PubChem CID 102158176) has the molecular formula C20H25F2NO2S and a molecular weight of 381.49 g/mol. Its IUPAC name is (3S)-1-(benzenesulfonyl)-N-benzyl-1,1-difluoro-5-methylhexan-3-amine.

Molecular Properties

Compound Name(3S)-1-(benzenesulfonyl)-N-benzyl-1,1-difluoro-5-methylhexan-3-amine
PubChem CID102158176
Molecular FormulaC20H25F2NO2S
Molecular Weight381.49 g/mol
Exact Mass381.16
IUPAC Name(3S)-1-(benzenesulfonyl)-N-benzyl-1,1-difluoro-5-methylhexan-3-amine
SMILESCC(C)C[C@@H](CC(F)(F)S(=O)(=O)c1ccccc1)NCc1ccccc1
InChIInChI=1S/C20H25F2NO2S/c1-16(2)13-18(23-15-17-9-5-3-6-10-17)14-20(21,22)26(24,25)19-11-7-4-8-12-19/h3-12,16,18,23H,13-15H2,1-2H3/t18-/m0/s1
InChIKeyLCTTUVCZEKWBQY-SFHVURJKSA-N
XLogP4.65
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(benzenesulfonyl)-N-benzyl-1,1-difluoro-5-methylhexan-3-amine?
The IUPAC name of (3S)-1-(benzenesulfonyl)-N-benzyl-1,1-difluoro-5-methylhexan-3-amine (CID 102158176) is (3S)-1-(benzenesulfonyl)-N-benzyl-1,1-difluoro-5-methylhexan-3-amine.
What is the SMILES notation for (3S)-1-(benzenesulfonyl)-N-benzyl-1,1-difluoro-5-methylhexan-3-amine?
The canonical SMILES for (3S)-1-(benzenesulfonyl)-N-benzyl-1,1-difluoro-5-methylhexan-3-amine is CC(C)C[C@@H](CC(F)(F)S(=O)(=O)c1ccccc1)NCc1ccccc1.
What is the InChIKey of (3S)-1-(benzenesulfonyl)-N-benzyl-1,1-difluoro-5-methylhexan-3-amine?
The InChIKey is LCTTUVCZEKWBQY-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25F2NO2S/c1-16(2)13-18(23-15-17-9-5-3-6-10-17)14-20(21,22)26(24,25)19-11-7-4-8-12-19/h3-12,16,18,23H,13-15H2,1-2H3/t18-/m0/s1.
What are the key properties of (3S)-1-(benzenesulfonyl)-N-benzyl-1,1-difluoro-5-methylhexan-3-amine?
(3S)-1-(benzenesulfonyl)-N-benzyl-1,1-difluoro-5-methylhexan-3-amine has a molecular weight of 381.49 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(benzenesulfonyl)-N-benzyl-1,1-difluoro-5-methylhexan-3-amine is sourced from PubChem (CID 102158176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).