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

C18H19ClF3N3O3S — CID 70659765

IUPAC2-[4-[4-[(4-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc(N2CCN(S(=O)(=O)c3cnccc3Cl)CC2)cc1)C(F)(F)F
InChIInChI=1S/C18H19ClF3N3O3S/c1-17(26,18(20,21)22)13-2-4-14(5-3-13)24-8-10-25(11-9-24)29(27,28)16-12-23-7-6-15(16)19/h2-7,12,26H,8-11H2,1H3
InChIKeyTXSAPMJOBDHHNI-UHFFFAOYSA-N
MW449.88 g/mol
LogP3.02
Rot. Bonds4

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

2-[4-[4-[(4-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 70659765) has the molecular formula C18H19ClF3N3O3S and a molecular weight of 449.88 g/mol. Its IUPAC name is 2-[4-[4-[(4-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[4-[(4-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID70659765
Molecular FormulaC18H19ClF3N3O3S
Molecular Weight449.88 g/mol
Exact Mass449.08
IUPAC Name2-[4-[4-[(4-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc(N2CCN(S(=O)(=O)c3cnccc3Cl)CC2)cc1)C(F)(F)F
InChIInChI=1S/C18H19ClF3N3O3S/c1-17(26,18(20,21)22)13-2-4-14(5-3-13)24-8-10-25(11-9-24)29(27,28)16-12-23-7-6-15(16)19/h2-7,12,26H,8-11H2,1H3
InChIKeyTXSAPMJOBDHHNI-UHFFFAOYSA-N
XLogP3.02
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.88
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(4-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[4-[4-[(4-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (CID 70659765) is 2-[4-[4-[(4-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[4-[4-[(4-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[4-[4-[(4-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cnccc3Cl)CC2)cc1)C(F)(F)F.
What is the InChIKey of 2-[4-[4-[(4-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is TXSAPMJOBDHHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N3O3S/c1-17(26,18(20,21)22)13-2-4-14(5-3-13)24-8-10-25(11-9-24)29(27,28)16-12-23-7-6-15(16)19/h2-7,12,26H,8-11H2,1H3.
What are the key properties of 2-[4-[4-[(4-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
2-[4-[4-[(4-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 449.88 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(4-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 70659765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).