2-methyl-1-[3-methyl-4-(2,4,5-trifluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol

C15H21F3N2O3S — CID 136534004

IUPAC2-methyl-1-[3-methyl-4-(2,4,5-trifluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol
SMILESCC1CN(CC(C)(C)O)CCN1S(=O)(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C15H21F3N2O3S/c1-10-8-19(9-15(2,3)21)4-5-20(10)24(22,23)14-7-12(17)11(16)6-13(14)18/h6-7,10,21H,4-5,8-9H2,1-3H3
InChIKeySLEXZOSOYTUROQ-UHFFFAOYSA-N
MW366.41 g/mol
LogP1.57
Rot. Bonds4

About 2-methyl-1-[3-methyl-4-(2,4,5-trifluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol

2-methyl-1-[3-methyl-4-(2,4,5-trifluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol (PubChem CID 136534004) has the molecular formula C15H21F3N2O3S and a molecular weight of 366.41 g/mol. Its IUPAC name is 2-methyl-1-[3-methyl-4-(2,4,5-trifluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[3-methyl-4-(2,4,5-trifluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol
PubChem CID136534004
Molecular FormulaC15H21F3N2O3S
Molecular Weight366.41 g/mol
Exact Mass366.12
IUPAC Name2-methyl-1-[3-methyl-4-(2,4,5-trifluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol
SMILESCC1CN(CC(C)(C)O)CCN1S(=O)(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C15H21F3N2O3S/c1-10-8-19(9-15(2,3)21)4-5-20(10)24(22,23)14-7-12(17)11(16)6-13(14)18/h6-7,10,21H,4-5,8-9H2,1-3H3
InChIKeySLEXZOSOYTUROQ-UHFFFAOYSA-N
XLogP1.57
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-methoxy-5-methylphenyl)sulfonyl-3-methylpiperazin-1-yl]-2-methylpropan-2-ol
CID 126808932
2-[4-[(2R)-4-(2,2-difluoro-2-pyridin-4-ylethyl)-2-methylpiperazin-1-yl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol
CID 11191097
1-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-2-ol
CID 126770684
2,3-dimethyl-1-(2,4,5-trifluorophenyl)sulfonylpiperazine;hydrochloride
CID 120725343
(2R,3R)-2-methyl-1-(2,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105323
2-[4-[4-(2,2-difluoro-2-pyridin-3-ylethyl)-2-methylpiperazin-1-yl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol
CID 56667805
4-[1-[[(3R)-3-methyl-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropyl]pyridine-2-carboxamide
CID 59701152
2,4-difluoro-5-(3-methylmorpholin-4-yl)sulfonylaniline
CID 43541752
[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 139007099
1-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-3-methylpiperazin-1-yl]-2-methylpropan-2-ol
CID 133486579
[1-(2,4,5-trifluorophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988783
4-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-3-nitrobenzonitrile
CID 133486516

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-methyl-4-(2,4,5-trifluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol?
The IUPAC name of 2-methyl-1-[3-methyl-4-(2,4,5-trifluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol (CID 136534004) is 2-methyl-1-[3-methyl-4-(2,4,5-trifluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[3-methyl-4-(2,4,5-trifluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol?
The canonical SMILES for 2-methyl-1-[3-methyl-4-(2,4,5-trifluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol is CC1CN(CC(C)(C)O)CCN1S(=O)(=O)c1cc(F)c(F)cc1F.
What is the InChIKey of 2-methyl-1-[3-methyl-4-(2,4,5-trifluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol?
The InChIKey is SLEXZOSOYTUROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O3S/c1-10-8-19(9-15(2,3)21)4-5-20(10)24(22,23)14-7-12(17)11(16)6-13(14)18/h6-7,10,21H,4-5,8-9H2,1-3H3.
What are the key properties of 2-methyl-1-[3-methyl-4-(2,4,5-trifluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol?
2-methyl-1-[3-methyl-4-(2,4,5-trifluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol has a molecular weight of 366.41 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-methyl-4-(2,4,5-trifluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol is sourced from PubChem (CID 136534004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).