2-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

C19H21F3N2O3S — CID 56932985

IUPAC2-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C19H21F3N2O3S/c1-18(25,19(20,21)22)15-7-9-16(10-8-15)23-11-13-24(14-12-23)28(26,27)17-5-3-2-4-6-17/h2-10,25H,11-14H2,1H3
InChIKeyOXOOSCVZZWWWHE-UHFFFAOYSA-N
MW414.45 g/mol
LogP2.97
Rot. Bonds4

About 2-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

2-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 56932985) has the molecular formula C19H21F3N2O3S and a molecular weight of 414.45 g/mol. Its IUPAC name is 2-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID56932985
Molecular FormulaC19H21F3N2O3S
Molecular Weight414.45 g/mol
Exact Mass414.12
IUPAC Name2-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C19H21F3N2O3S/c1-18(25,19(20,21)22)15-7-9-16(10-8-15)23-11-13-24(14-12-23)28(26,27)17-5-3-2-4-6-17/h2-10,25H,11-14H2,1H3
InChIKeyOXOOSCVZZWWWHE-UHFFFAOYSA-N
XLogP2.97
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(benzenesulfonyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (CID 56932985) is 2-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is CC(O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)C(F)(F)F.
What is the InChIKey of 2-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is OXOOSCVZZWWWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O3S/c1-18(25,19(20,21)22)15-7-9-16(10-8-15)23-11-13-24(14-12-23)28(26,27)17-5-3-2-4-6-17/h2-10,25H,11-14H2,1H3.
What are the key properties of 2-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
2-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 414.45 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 56932985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).