2-[4-[(4-butylpiperazin-2-yl)methoxy]phenyl]sulfinyl-2-methylpropan-1-ol;ethane

C21H38N2O3S — CID 164906386

IUPAC2-[4-[(4-butylpiperazin-2-yl)methoxy]phenyl]sulfinyl-2-methylpropan-1-ol;ethane
SMILESCC.CCCCN1CCNC(COc2ccc(S(=O)C(C)(C)CO)cc2)C1
InChIInChI=1S/C19H32N2O3S.C2H6/c1-4-5-11-21-12-10-20-16(13-21)14-24-17-6-8-18(9-7-17)25(23)19(2,3)15-22;1-2/h6-9,16,20,22H,4-5,10-15H2,1-3H3;1-2H3
InChIKeyIDMWQHJRPKDYFX-UHFFFAOYSA-N
MW398.61 g/mol
LogP3.04
Rot. Bonds9

About 2-[4-[(4-butylpiperazin-2-yl)methoxy]phenyl]sulfinyl-2-methylpropan-1-ol;ethane

2-[4-[(4-butylpiperazin-2-yl)methoxy]phenyl]sulfinyl-2-methylpropan-1-ol;ethane (PubChem CID 164906386) has the molecular formula C21H38N2O3S and a molecular weight of 398.61 g/mol. Its IUPAC name is 2-[4-[(4-butylpiperazin-2-yl)methoxy]phenyl]sulfinyl-2-methylpropan-1-ol;ethane.

Molecular Properties

Compound Name2-[4-[(4-butylpiperazin-2-yl)methoxy]phenyl]sulfinyl-2-methylpropan-1-ol;ethane
PubChem CID164906386
Molecular FormulaC21H38N2O3S
Molecular Weight398.61 g/mol
Exact Mass398.26
IUPAC Name2-[4-[(4-butylpiperazin-2-yl)methoxy]phenyl]sulfinyl-2-methylpropan-1-ol;ethane
SMILESCC.CCCCN1CCNC(COc2ccc(S(=O)C(C)(C)CO)cc2)C1
InChIInChI=1S/C19H32N2O3S.C2H6/c1-4-5-11-21-12-10-20-16(13-21)14-24-17-6-8-18(9-7-17)25(23)19(2,3)15-22;1-2/h6-9,16,20,22H,4-5,10-15H2,1-3H3;1-2H3
InChIKeyIDMWQHJRPKDYFX-UHFFFAOYSA-N
XLogP3.04
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.61
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-butylpiperazin-2-yl)methoxy]phenyl]sulfinyl-2-methylpropan-1-ol;ethane?
The IUPAC name of 2-[4-[(4-butylpiperazin-2-yl)methoxy]phenyl]sulfinyl-2-methylpropan-1-ol;ethane (CID 164906386) is 2-[4-[(4-butylpiperazin-2-yl)methoxy]phenyl]sulfinyl-2-methylpropan-1-ol;ethane.
What is the SMILES notation for 2-[4-[(4-butylpiperazin-2-yl)methoxy]phenyl]sulfinyl-2-methylpropan-1-ol;ethane?
The canonical SMILES for 2-[4-[(4-butylpiperazin-2-yl)methoxy]phenyl]sulfinyl-2-methylpropan-1-ol;ethane is CC.CCCCN1CCNC(COc2ccc(S(=O)C(C)(C)CO)cc2)C1.
What is the InChIKey of 2-[4-[(4-butylpiperazin-2-yl)methoxy]phenyl]sulfinyl-2-methylpropan-1-ol;ethane?
The InChIKey is IDMWQHJRPKDYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O3S.C2H6/c1-4-5-11-21-12-10-20-16(13-21)14-24-17-6-8-18(9-7-17)25(23)19(2,3)15-22;1-2/h6-9,16,20,22H,4-5,10-15H2,1-3H3;1-2H3.
What are the key properties of 2-[4-[(4-butylpiperazin-2-yl)methoxy]phenyl]sulfinyl-2-methylpropan-1-ol;ethane?
2-[4-[(4-butylpiperazin-2-yl)methoxy]phenyl]sulfinyl-2-methylpropan-1-ol;ethane has a molecular weight of 398.61 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-butylpiperazin-2-yl)methoxy]phenyl]sulfinyl-2-methylpropan-1-ol;ethane is sourced from PubChem (CID 164906386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).