2-[4-[(3R)-3-cyclopropyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

C20H26N2O3S2 — CID 70659308

IUPAC2-[4-[(3R)-3-cyclopropyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)[C@H](C3CC3)C2)cc1
InChIInChI=1S/C20H26N2O3S2/c1-20(2,23)16-7-9-17(10-8-16)21-11-12-22(18(14-21)15-5-6-15)27(24,25)19-4-3-13-26-19/h3-4,7-10,13,15,18,23H,5-6,11-12,14H2,1-2H3/t18-/m0/s1
InChIKeyORTURMRLWHGDTD-SFHVURJKSA-N
MW406.57 g/mol
LogP3.27
Rot. Bonds5

About 2-[4-[(3R)-3-cyclopropyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

2-[4-[(3R)-3-cyclopropyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol (PubChem CID 70659308) has the molecular formula C20H26N2O3S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 2-[4-[(3R)-3-cyclopropyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[(3R)-3-cyclopropyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
PubChem CID70659308
Molecular FormulaC20H26N2O3S2
Molecular Weight406.57 g/mol
Exact Mass406.14
IUPAC Name2-[4-[(3R)-3-cyclopropyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)[C@H](C3CC3)C2)cc1
InChIInChI=1S/C20H26N2O3S2/c1-20(2,23)16-7-9-17(10-8-16)21-11-12-22(18(14-21)15-5-6-15)27(24,25)19-4-3-13-26-19/h3-4,7-10,13,15,18,23H,5-6,11-12,14H2,1-2H3/t18-/m0/s1
InChIKeyORTURMRLWHGDTD-SFHVURJKSA-N
XLogP3.27
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.27
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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Related Compounds

(2S)-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propane-1,2-diol
CID 70659611
2-[4-[(2R)-2-(cyclohexylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659462
2-[4-[(2S)-2-[(oxan-4-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659528
(3S)-1-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]piperidin-3-ol
CID 70659490
1,1,1-trifluoro-2-[4-[(2S)-2-methyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 56932932
2-[4-[(2R)-2-(phenylsulfanylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659818
2-[4-[(2R)-2-[[dimethylsulfamoyl(propan-2-yl)amino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659618
N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(1-phenylethyl)methanesulfonamide
CID 70659629
7-methoxy-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane
CID 131642440
2-[4-[(2S)-2-[(benzylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659870
2-methyl-1,4-bis(thiophen-2-ylsulfonyl)piperazine
CID 42930811
N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-phenylmethanesulfonamide
CID 159772786

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-cyclopropyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[(3R)-3-cyclopropyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol (CID 70659308) is 2-[4-[(3R)-3-cyclopropyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[(3R)-3-cyclopropyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[(3R)-3-cyclopropyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol is CC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)[C@H](C3CC3)C2)cc1.
What is the InChIKey of 2-[4-[(3R)-3-cyclopropyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The InChIKey is ORTURMRLWHGDTD-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26N2O3S2/c1-20(2,23)16-7-9-17(10-8-16)21-11-12-22(18(14-21)15-5-6-15)27(24,25)19-4-3-13-26-19/h3-4,7-10,13,15,18,23H,5-6,11-12,14H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-[4-[(3R)-3-cyclopropyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
2-[4-[(3R)-3-cyclopropyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol has a molecular weight of 406.57 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-3-cyclopropyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 70659308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).