N-[(2S,5S)-4,4-difluoro-3-oxo-1,6-diphenyl-5-(2-pyridin-2-ylethylsulfonylamino)hexan-2-yl]-2-pyridin-2-ylethanesulfonamide

C32H34F2N4O5S2 — CID 18655630

IUPACN-[(2S,5S)-4,4-difluoro-3-oxo-1,6-diphenyl-5-(2-pyridin-2-ylethylsulfonylamino)hexan-2-yl]-2-pyridin-2-ylethanesulfonamide
SMILESO=C([C@H](Cc1ccccc1)NS(=O)(=O)CCc1ccccn1)C(F)(F)[C@H](Cc1ccccc1)NS(=O)(=O)CCc1ccccn1
InChIInChI=1S/C32H34F2N4O5S2/c33-32(34,30(24-26-13-5-2-6-14-26)38-45(42,43)22-18-28-16-8-10-20-36-28)31(39)29(23-25-11-3-1-4-12-25)37-44(40,41)21-17-27-15-7-9-19-35-27/h1-16,19-20,29-30,37-38H,17-18,21-24H2/t29-,30-/m0/s1
InChIKeyVVIKBJSDZMGOKS-KYJUHHDHSA-N
MW656.78 g/mol
LogP3.53
Rot. Bonds17

About N-[(2S,5S)-4,4-difluoro-3-oxo-1,6-diphenyl-5-(2-pyridin-2-ylethylsulfonylamino)hexan-2-yl]-2-pyridin-2-ylethanesulfonamide

N-[(2S,5S)-4,4-difluoro-3-oxo-1,6-diphenyl-5-(2-pyridin-2-ylethylsulfonylamino)hexan-2-yl]-2-pyridin-2-ylethanesulfonamide (PubChem CID 18655630) has the molecular formula C32H34F2N4O5S2 and a molecular weight of 656.78 g/mol. Its IUPAC name is N-[(2S,5S)-4,4-difluoro-3-oxo-1,6-diphenyl-5-(2-pyridin-2-ylethylsulfonylamino)hexan-2-yl]-2-pyridin-2-ylethanesulfonamide.

Molecular Properties

Compound NameN-[(2S,5S)-4,4-difluoro-3-oxo-1,6-diphenyl-5-(2-pyridin-2-ylethylsulfonylamino)hexan-2-yl]-2-pyridin-2-ylethanesulfonamide
PubChem CID18655630
Molecular FormulaC32H34F2N4O5S2
Molecular Weight656.78 g/mol
Exact Mass656.19
IUPAC NameN-[(2S,5S)-4,4-difluoro-3-oxo-1,6-diphenyl-5-(2-pyridin-2-ylethylsulfonylamino)hexan-2-yl]-2-pyridin-2-ylethanesulfonamide
SMILESO=C([C@H](Cc1ccccc1)NS(=O)(=O)CCc1ccccn1)C(F)(F)[C@H](Cc1ccccc1)NS(=O)(=O)CCc1ccccn1
InChIInChI=1S/C32H34F2N4O5S2/c33-32(34,30(24-26-13-5-2-6-14-26)38-45(42,43)22-18-28-16-8-10-20-36-28)31(39)29(23-25-11-3-1-4-12-25)37-44(40,41)21-17-27-15-7-9-19-35-27/h1-16,19-20,29-30,37-38H,17-18,21-24H2/t29-,30-/m0/s1
InChIKeyVVIKBJSDZMGOKS-KYJUHHDHSA-N
XLogP3.53
TPSA135.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.78
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2S,5S)-4,4-difluoro-3-oxo-1,6-diphenyl-5-(2-pyridin-2-ylethylsulfonylamino)hexan-2-yl]-2-pyridin-2-ylethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,5S)-4,4-difluoro-3-oxo-1,6-diphenyl-5-(2-pyridin-2-ylethylsulfonylamino)hexan-2-yl]-2-pyridin-2-ylethanesulfonamide?
The IUPAC name of N-[(2S,5S)-4,4-difluoro-3-oxo-1,6-diphenyl-5-(2-pyridin-2-ylethylsulfonylamino)hexan-2-yl]-2-pyridin-2-ylethanesulfonamide (CID 18655630) is N-[(2S,5S)-4,4-difluoro-3-oxo-1,6-diphenyl-5-(2-pyridin-2-ylethylsulfonylamino)hexan-2-yl]-2-pyridin-2-ylethanesulfonamide.
What is the SMILES notation for N-[(2S,5S)-4,4-difluoro-3-oxo-1,6-diphenyl-5-(2-pyridin-2-ylethylsulfonylamino)hexan-2-yl]-2-pyridin-2-ylethanesulfonamide?
The canonical SMILES for N-[(2S,5S)-4,4-difluoro-3-oxo-1,6-diphenyl-5-(2-pyridin-2-ylethylsulfonylamino)hexan-2-yl]-2-pyridin-2-ylethanesulfonamide is O=C([C@H](Cc1ccccc1)NS(=O)(=O)CCc1ccccn1)C(F)(F)[C@H](Cc1ccccc1)NS(=O)(=O)CCc1ccccn1.
What is the InChIKey of N-[(2S,5S)-4,4-difluoro-3-oxo-1,6-diphenyl-5-(2-pyridin-2-ylethylsulfonylamino)hexan-2-yl]-2-pyridin-2-ylethanesulfonamide?
The InChIKey is VVIKBJSDZMGOKS-KYJUHHDHSA-N. The full InChI is InChI=1S/C32H34F2N4O5S2/c33-32(34,30(24-26-13-5-2-6-14-26)38-45(42,43)22-18-28-16-8-10-20-36-28)31(39)29(23-25-11-3-1-4-12-25)37-44(40,41)21-17-27-15-7-9-19-35-27/h1-16,19-20,29-30,37-38H,17-18,21-24H2/t29-,30-/m0/s1.
What are the key properties of N-[(2S,5S)-4,4-difluoro-3-oxo-1,6-diphenyl-5-(2-pyridin-2-ylethylsulfonylamino)hexan-2-yl]-2-pyridin-2-ylethanesulfonamide?
N-[(2S,5S)-4,4-difluoro-3-oxo-1,6-diphenyl-5-(2-pyridin-2-ylethylsulfonylamino)hexan-2-yl]-2-pyridin-2-ylethanesulfonamide has a molecular weight of 656.78 g/mol, XLogP of 3.53, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5S)-4,4-difluoro-3-oxo-1,6-diphenyl-5-(2-pyridin-2-ylethylsulfonylamino)hexan-2-yl]-2-pyridin-2-ylethanesulfonamide is sourced from PubChem (CID 18655630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).