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'}

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Related Compounds

[(3R)-1-(azepan-1-ylsulfonyl)-3-(3-methoxypropyl)piperidin-3-yl]methanol
CID 97142125
3-[[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]sulfonyl]benzonitrile
CID 135116859
3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 3726995
3-chloro-4-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 131916912
3-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9301114
3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile
CID 7975716
3-cyano-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 61060489
[1-(benzenesulfonyl)-3-prop-2-enylpiperidin-3-yl]methanol
CID 72844633
3-[4-methyl-4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 115304710
3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 55132313
3-(3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl)sulfonylbenzonitrile
CID 136507747
3-[(3S)-5-methoxy-1-methyl-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]sulfonylbenzonitrile
CID 95104222

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).