(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(2R)-4-pyridin-2-ylsulfonylpiperazin-2-yl]propan-1-ol

C18H22F2N4O3S — CID 143004860

IUPAC(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(2R)-4-pyridin-2-ylsulfonylpiperazin-2-yl]propan-1-ol
SMILESN[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(S(=O)(=O)c2ccccn2)CCN1
InChIInChI=1S/C18H22F2N4O3S/c19-13-7-12(8-14(20)10-13)9-15(21)18(25)16-11-24(6-5-22-16)28(26,27)17-3-1-2-4-23-17/h1-4,7-8,10,15-16,18,22,25H,5-6,9,11,21H2/t15-,16+,18-/m0/s1
InChIKeyXMDZJVBVNBYYFN-JZXOWHBKSA-N
MW412.46 g/mol
LogP0.25
Rot. Bonds6

About (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(2R)-4-pyridin-2-ylsulfonylpiperazin-2-yl]propan-1-ol

(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(2R)-4-pyridin-2-ylsulfonylpiperazin-2-yl]propan-1-ol (PubChem CID 143004860) has the molecular formula C18H22F2N4O3S and a molecular weight of 412.46 g/mol. Its IUPAC name is (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(2R)-4-pyridin-2-ylsulfonylpiperazin-2-yl]propan-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(2R)-4-pyridin-2-ylsulfonylpiperazin-2-yl]propan-1-ol
PubChem CID143004860
Molecular FormulaC18H22F2N4O3S
Molecular Weight412.46 g/mol
Exact Mass412.14
IUPAC Name(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(2R)-4-pyridin-2-ylsulfonylpiperazin-2-yl]propan-1-ol
SMILESN[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(S(=O)(=O)c2ccccn2)CCN1
InChIInChI=1S/C18H22F2N4O3S/c19-13-7-12(8-14(20)10-13)9-15(21)18(25)16-11-24(6-5-22-16)28(26,27)17-3-1-2-4-23-17/h1-4,7-8,10,15-16,18,22,25H,5-6,9,11,21H2/t15-,16+,18-/m0/s1
InChIKeyXMDZJVBVNBYYFN-JZXOWHBKSA-N
XLogP0.25
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(2R)-4-pyridin-2-ylsulfonylpiperazin-2-yl]propan-1-ol?
The IUPAC name of (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(2R)-4-pyridin-2-ylsulfonylpiperazin-2-yl]propan-1-ol (CID 143004860) is (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(2R)-4-pyridin-2-ylsulfonylpiperazin-2-yl]propan-1-ol.
What is the SMILES notation for (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(2R)-4-pyridin-2-ylsulfonylpiperazin-2-yl]propan-1-ol?
The canonical SMILES for (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(2R)-4-pyridin-2-ylsulfonylpiperazin-2-yl]propan-1-ol is N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(S(=O)(=O)c2ccccn2)CCN1.
What is the InChIKey of (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(2R)-4-pyridin-2-ylsulfonylpiperazin-2-yl]propan-1-ol?
The InChIKey is XMDZJVBVNBYYFN-JZXOWHBKSA-N. The full InChI is InChI=1S/C18H22F2N4O3S/c19-13-7-12(8-14(20)10-13)9-15(21)18(25)16-11-24(6-5-22-16)28(26,27)17-3-1-2-4-23-17/h1-4,7-8,10,15-16,18,22,25H,5-6,9,11,21H2/t15-,16+,18-/m0/s1.
What are the key properties of (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(2R)-4-pyridin-2-ylsulfonylpiperazin-2-yl]propan-1-ol?
(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(2R)-4-pyridin-2-ylsulfonylpiperazin-2-yl]propan-1-ol has a molecular weight of 412.46 g/mol, XLogP of 0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(2R)-4-pyridin-2-ylsulfonylpiperazin-2-yl]propan-1-ol is sourced from PubChem (CID 143004860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).