4-[3-[(1-methylsulfonylpiperidin-4-yl)amino]butyl]phenol

C16H26N2O3S — CID 50977943

IUPAC4-[3-[(1-methylsulfonylpiperidin-4-yl)amino]butyl]phenol
SMILESCC(CCc1ccc(O)cc1)NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H26N2O3S/c1-13(3-4-14-5-7-16(19)8-6-14)17-15-9-11-18(12-10-15)22(2,20)21/h5-8,13,15,17,19H,3-4,9-12H2,1-2H3
InChIKeyCXHCMIGFNQOMOB-UHFFFAOYSA-N
MW326.46 g/mol
LogP1.73
Rot. Bonds6

About 4-[3-[(1-methylsulfonylpiperidin-4-yl)amino]butyl]phenol

4-[3-[(1-methylsulfonylpiperidin-4-yl)amino]butyl]phenol (PubChem CID 50977943) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is 4-[3-[(1-methylsulfonylpiperidin-4-yl)amino]butyl]phenol.

Molecular Properties

Compound Name4-[3-[(1-methylsulfonylpiperidin-4-yl)amino]butyl]phenol
PubChem CID50977943
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Name4-[3-[(1-methylsulfonylpiperidin-4-yl)amino]butyl]phenol
SMILESCC(CCc1ccc(O)cc1)NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H26N2O3S/c1-13(3-4-14-5-7-16(19)8-6-14)17-15-9-11-18(12-10-15)22(2,20)21/h5-8,13,15,17,19H,3-4,9-12H2,1-2H3
InChIKeyCXHCMIGFNQOMOB-UHFFFAOYSA-N
XLogP1.73
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1-methylsulfonylpiperidin-4-yl)amino]butyl]phenol?
The IUPAC name of 4-[3-[(1-methylsulfonylpiperidin-4-yl)amino]butyl]phenol (CID 50977943) is 4-[3-[(1-methylsulfonylpiperidin-4-yl)amino]butyl]phenol.
What is the SMILES notation for 4-[3-[(1-methylsulfonylpiperidin-4-yl)amino]butyl]phenol?
The canonical SMILES for 4-[3-[(1-methylsulfonylpiperidin-4-yl)amino]butyl]phenol is CC(CCc1ccc(O)cc1)NC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 4-[3-[(1-methylsulfonylpiperidin-4-yl)amino]butyl]phenol?
The InChIKey is CXHCMIGFNQOMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-13(3-4-14-5-7-16(19)8-6-14)17-15-9-11-18(12-10-15)22(2,20)21/h5-8,13,15,17,19H,3-4,9-12H2,1-2H3.
What are the key properties of 4-[3-[(1-methylsulfonylpiperidin-4-yl)amino]butyl]phenol?
4-[3-[(1-methylsulfonylpiperidin-4-yl)amino]butyl]phenol has a molecular weight of 326.46 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1-methylsulfonylpiperidin-4-yl)amino]butyl]phenol is sourced from PubChem (CID 50977943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).