3-[3-(cyclohexylmethylsulfonyl)phenyl]-3-(methylamino)propan-1-ol

C17H27NO3S — CID 67130298

IUPAC3-[3-(cyclohexylmethylsulfonyl)phenyl]-3-(methylamino)propan-1-ol
SMILESCNC(CCO)c1cccc(S(=O)(=O)CC2CCCCC2)c1
InChIInChI=1S/C17H27NO3S/c1-18-17(10-11-19)15-8-5-9-16(12-15)22(20,21)13-14-6-3-2-4-7-14/h5,8-9,12,14,17-19H,2-4,6-7,10-11,13H2,1H3
InChIKeyQHVFBIYXDZEMMY-UHFFFAOYSA-N
MW325.47 g/mol
LogP2.68
Rot. Bonds7

About 3-[3-(cyclohexylmethylsulfonyl)phenyl]-3-(methylamino)propan-1-ol

3-[3-(cyclohexylmethylsulfonyl)phenyl]-3-(methylamino)propan-1-ol (PubChem CID 67130298) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is 3-[3-(cyclohexylmethylsulfonyl)phenyl]-3-(methylamino)propan-1-ol.

Molecular Properties

Compound Name3-[3-(cyclohexylmethylsulfonyl)phenyl]-3-(methylamino)propan-1-ol
PubChem CID67130298
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Name3-[3-(cyclohexylmethylsulfonyl)phenyl]-3-(methylamino)propan-1-ol
SMILESCNC(CCO)c1cccc(S(=O)(=O)CC2CCCCC2)c1
InChIInChI=1S/C17H27NO3S/c1-18-17(10-11-19)15-8-5-9-16(12-15)22(20,21)13-14-6-3-2-4-7-14/h5,8-9,12,14,17-19H,2-4,6-7,10-11,13H2,1H3
InChIKeyQHVFBIYXDZEMMY-UHFFFAOYSA-N
XLogP2.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclohexylmethylsulfonyl)phenyl]-3-(methylamino)propan-1-ol?
The IUPAC name of 3-[3-(cyclohexylmethylsulfonyl)phenyl]-3-(methylamino)propan-1-ol (CID 67130298) is 3-[3-(cyclohexylmethylsulfonyl)phenyl]-3-(methylamino)propan-1-ol.
What is the SMILES notation for 3-[3-(cyclohexylmethylsulfonyl)phenyl]-3-(methylamino)propan-1-ol?
The canonical SMILES for 3-[3-(cyclohexylmethylsulfonyl)phenyl]-3-(methylamino)propan-1-ol is CNC(CCO)c1cccc(S(=O)(=O)CC2CCCCC2)c1.
What is the InChIKey of 3-[3-(cyclohexylmethylsulfonyl)phenyl]-3-(methylamino)propan-1-ol?
The InChIKey is QHVFBIYXDZEMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3S/c1-18-17(10-11-19)15-8-5-9-16(12-15)22(20,21)13-14-6-3-2-4-7-14/h5,8-9,12,14,17-19H,2-4,6-7,10-11,13H2,1H3.
What are the key properties of 3-[3-(cyclohexylmethylsulfonyl)phenyl]-3-(methylamino)propan-1-ol?
3-[3-(cyclohexylmethylsulfonyl)phenyl]-3-(methylamino)propan-1-ol has a molecular weight of 325.47 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclohexylmethylsulfonyl)phenyl]-3-(methylamino)propan-1-ol is sourced from PubChem (CID 67130298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).