5-methyl-4-propan-2-yl-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenol

C19H26N2O3S2 — CID 2507587

IUPAC5-methyl-4-propan-2-yl-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenol
SMILESCc1cc(O)c(CN2CCN(S(=O)(=O)c3cccs3)CC2)cc1C(C)C
InChIInChI=1S/C19H26N2O3S2/c1-14(2)17-12-16(18(22)11-15(17)3)13-20-6-8-21(9-7-20)26(23,24)19-5-4-10-25-19/h4-5,10-12,14,22H,6-9,13H2,1-3H3
InChIKeyWLAVXTXZILOMOB-UHFFFAOYSA-N
MW394.56 g/mol
LogP3.39
Rot. Bonds5

About 5-methyl-4-propan-2-yl-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenol

5-methyl-4-propan-2-yl-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenol (PubChem CID 2507587) has the molecular formula C19H26N2O3S2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 5-methyl-4-propan-2-yl-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name5-methyl-4-propan-2-yl-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenol
PubChem CID2507587
Molecular FormulaC19H26N2O3S2
Molecular Weight394.56 g/mol
Exact Mass394.14
IUPAC Name5-methyl-4-propan-2-yl-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenol
SMILESCc1cc(O)c(CN2CCN(S(=O)(=O)c3cccs3)CC2)cc1C(C)C
InChIInChI=1S/C19H26N2O3S2/c1-14(2)17-12-16(18(22)11-15(17)3)13-20-6-8-21(9-7-20)26(23,24)19-5-4-10-25-19/h4-5,10-12,14,22H,6-9,13H2,1-3H3
InChIKeyWLAVXTXZILOMOB-UHFFFAOYSA-N
XLogP3.39
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-propan-2-yl-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 5-methyl-4-propan-2-yl-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenol (CID 2507587) is 5-methyl-4-propan-2-yl-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 5-methyl-4-propan-2-yl-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 5-methyl-4-propan-2-yl-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenol is Cc1cc(O)c(CN2CCN(S(=O)(=O)c3cccs3)CC2)cc1C(C)C.
What is the InChIKey of 5-methyl-4-propan-2-yl-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenol?
The InChIKey is WLAVXTXZILOMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S2/c1-14(2)17-12-16(18(22)11-15(17)3)13-20-6-8-21(9-7-20)26(23,24)19-5-4-10-25-19/h4-5,10-12,14,22H,6-9,13H2,1-3H3.
What are the key properties of 5-methyl-4-propan-2-yl-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenol?
5-methyl-4-propan-2-yl-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenol has a molecular weight of 394.56 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-propan-2-yl-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 2507587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).