2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

C18H21F3N4O3S — CID 66582313

IUPAC2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc(N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C18H21F3N4O3S/c1-17(26,18(19,20)21)13-2-4-14(5-3-13)24-8-10-25(11-9-24)29(27,28)15-6-7-16(22)23-12-15/h2-7,12,26H,8-11H2,1H3,(H2,22,23)
InChIKeyIMIZVELSXSSHES-UHFFFAOYSA-N
MW430.45 g/mol
LogP1.94
Rot. Bonds4

About 2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 66582313) has the molecular formula C18H21F3N4O3S and a molecular weight of 430.45 g/mol. Its IUPAC name is 2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID66582313
Molecular FormulaC18H21F3N4O3S
Molecular Weight430.45 g/mol
Exact Mass430.13
IUPAC Name2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc(N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C18H21F3N4O3S/c1-17(26,18(19,20)21)13-2-4-14(5-3-13)24-8-10-25(11-9-24)29(27,28)15-6-7-16(22)23-12-15/h2-7,12,26H,8-11H2,1H3,(H2,22,23)
InChIKeyIMIZVELSXSSHES-UHFFFAOYSA-N
XLogP1.94
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol with MolForge

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Related Compounds

2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol
CID 73053709
2-(4-{4-[(6-Aminopyridin-3-Yl)sulfonyl]piperazin-1-Yl}phenyl)-1,1,1,3,3,3-Hexafluoropropan-2-Ol
CID 73659150
(2s)-2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-3,3,3-Trifluoropropane-1,2-Diol
CID 76871909
2-(4-((R)-4-(2,2-difluoro-2-(pyridin-4-yl)ethyl)-2-methylpiperazin-1-ylsulfonyl)phenyl)-1,1,1-trifluoropropan-2-ol
CID 11191097
2-(2-{4-[(6-Aminopyridin-3-Yl)sulfonyl]piperazin-1-Yl}-3,3'-Bipyridin-5-Yl)-1,1,1,3,3,3-Hexafluoropropan-2-Ol
CID 73332001
(2s)-2-{4'-[(6-Aminopyridin-3-Yl)sulfonyl]biphenyl-4-Yl}-1,1,1-Trifluoropropan-2-Ol
CID 66582902
2-(4-((R)-4-(2,2-difluoro-2-(pyridin-3-yl)ethyl)-2-methylpiperazin-1-ylsulfonyl)phenyl)-1,1,1-trifluoropropan-2-ol
CID 11329380
N-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl)phenyl]benzenesulfonamide
CID 22042611
2-(6-(4-((6-Amino-3-pyridinyl)sulfonyl)phenyl)-3-pyridinyl)-1,1,1,3,3,3-hexafluoro-2-propanol
CID 56933051
(2R)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582448
(2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582550
2-[6-[4-(6-Aminopyridin-3-yl)sulfonylphenyl]-5-prop-1-ynylpyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 71715077

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (CID 66582313) is 2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is CC(O)(c1ccc(N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)cc1)C(F)(F)F.
What is the InChIKey of 2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is IMIZVELSXSSHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3S/c1-17(26,18(19,20)21)13-2-4-14(5-3-13)24-8-10-25(11-9-24)29(27,28)15-6-7-16(22)23-12-15/h2-7,12,26H,8-11H2,1H3,(H2,22,23).
What are the key properties of 2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 430.45 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 66582313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).