3-[(3S)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]sulfonylbenzonitrile

C17H24N2O4S — CID 97130152

IUPAC3-[(3S)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCOCCC[C@@]1(CO)CCCN(S(=O)(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C17H24N2O4S/c1-23-10-4-8-17(14-20)7-3-9-19(13-17)24(21,22)16-6-2-5-15(11-16)12-18/h2,5-6,11,20H,3-4,7-10,13-14H2,1H3/t17-/m0/s1
InChIKeyASKFDSPSEJCPAK-KRWDZBQOSA-N
MW352.46 g/mol
LogP1.75
Rot. Bonds7

About 3-[(3S)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]sulfonylbenzonitrile

3-[(3S)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 97130152) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 3-[(3S)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[(3S)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]sulfonylbenzonitrile
PubChem CID97130152
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name3-[(3S)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCOCCC[C@@]1(CO)CCCN(S(=O)(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C17H24N2O4S/c1-23-10-4-8-17(14-20)7-3-9-19(13-17)24(21,22)16-6-2-5-15(11-16)12-18/h2,5-6,11,20H,3-4,7-10,13-14H2,1H3/t17-/m0/s1
InChIKeyASKFDSPSEJCPAK-KRWDZBQOSA-N
XLogP1.75
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(3S)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]sulfonylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[(3S)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]sulfonylbenzonitrile (CID 97130152) is 3-[(3S)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[(3S)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[(3S)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]sulfonylbenzonitrile is COCCC[C@@]1(CO)CCCN(S(=O)(=O)c2cccc(C#N)c2)C1.
What is the InChIKey of 3-[(3S)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is ASKFDSPSEJCPAK-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-23-10-4-8-17(14-20)7-3-9-19(13-17)24(21,22)16-6-2-5-15(11-16)12-18/h2,5-6,11,20H,3-4,7-10,13-14H2,1H3/t17-/m0/s1.
What are the key properties of 3-[(3S)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]sulfonylbenzonitrile?
3-[(3S)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 352.46 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 97130152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).