2-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1,1,3-trifluoropropan-2-ol

C19H21F3N2O3S — CID 66582314

IUPAC2-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1,1,3-trifluoropropan-2-ol
SMILESO=S(=O)(c1ccccc1)N1CCN(c2ccc(C(O)(CF)C(F)F)cc2)CC1
InChIInChI=1S/C19H21F3N2O3S/c20-14-19(25,18(21)22)15-6-8-16(9-7-15)23-10-12-24(13-11-23)28(26,27)17-4-2-1-3-5-17/h1-9,18,25H,10-14H2
InChIKeyNRENCIXGDDSNEW-UHFFFAOYSA-N
MW414.45 g/mol
LogP2.62
Rot. Bonds6

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

2-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1,1,3-trifluoropropan-2-ol (PubChem CID 66582314) 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]-1,1,3-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1,1,3-trifluoropropan-2-ol
PubChem CID66582314
Molecular FormulaC19H21F3N2O3S
Molecular Weight414.45 g/mol
Exact Mass414.12
IUPAC Name2-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1,1,3-trifluoropropan-2-ol
SMILESO=S(=O)(c1ccccc1)N1CCN(c2ccc(C(O)(CF)C(F)F)cc2)CC1
InChIInChI=1S/C19H21F3N2O3S/c20-14-19(25,18(21)22)15-6-8-16(9-7-15)23-10-12-24(13-11-23)28(26,27)17-4-2-1-3-5-17/h1-9,18,25H,10-14H2
InChIKeyNRENCIXGDDSNEW-UHFFFAOYSA-N
XLogP2.62
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 52.62
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]-1,1,3-trifluoropropan-2-ol?
The IUPAC name of 2-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1,1,3-trifluoropropan-2-ol (CID 66582314) is 2-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1,1,3-trifluoropropan-2-ol.
What is the SMILES notation for 2-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1,1,3-trifluoropropan-2-ol?
The canonical SMILES for 2-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1,1,3-trifluoropropan-2-ol is O=S(=O)(c1ccccc1)N1CCN(c2ccc(C(O)(CF)C(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1,1,3-trifluoropropan-2-ol?
The InChIKey is NRENCIXGDDSNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O3S/c20-14-19(25,18(21)22)15-6-8-16(9-7-15)23-10-12-24(13-11-23)28(26,27)17-4-2-1-3-5-17/h1-9,18,25H,10-14H2.
What are the key properties of 2-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1,1,3-trifluoropropan-2-ol?
2-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1,1,3-trifluoropropan-2-ol has a molecular weight of 414.45 g/mol, XLogP of 2.62, 6 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]-1,1,3-trifluoropropan-2-ol is sourced from PubChem (CID 66582314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).