3-amino-4-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile

C13H17N3O3S — CID 102955115

IUPAC3-amino-4-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile
SMILESCC1CCN(S(=O)(=O)c2ccc(C#N)cc2N)CC1O
InChIInChI=1S/C13H17N3O3S/c1-9-4-5-16(8-12(9)17)20(18,19)13-3-2-10(7-14)6-11(13)15/h2-3,6,9,12,17H,4-5,8,15H2,1H3
InChIKeyPTBMKOHKXJMZIU-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.53
Rot. Bonds2

About 3-amino-4-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile

3-amino-4-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile (PubChem CID 102955115) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-amino-4-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name3-amino-4-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile
PubChem CID102955115
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name3-amino-4-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile
SMILESCC1CCN(S(=O)(=O)c2ccc(C#N)cc2N)CC1O
InChIInChI=1S/C13H17N3O3S/c1-9-4-5-16(8-12(9)17)20(18,19)13-3-2-10(7-14)6-11(13)15/h2-3,6,9,12,17H,4-5,8,15H2,1H3
InChIKeyPTBMKOHKXJMZIU-UHFFFAOYSA-N
XLogP0.53
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 103896762
3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 115872288
4-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 102675606
4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 103828847
4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride
CID 119962403
3-(4-amino-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile;hydrochloride
CID 119984082
1-(5-amino-2-bromo-4-fluorophenyl)sulfonyl-4-methylpiperidin-3-ol
CID 102955200
3-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4-methylbenzonitrile
CID 107225183
5-amino-2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 62918180
3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 106669480
2-amino-4-cyano-N-(2,6-dimethylpiperidin-1-yl)benzenesulfonamide
CID 83003730
4-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonylbenzonitrile
CID 114960916

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 3-amino-4-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile (CID 102955115) is 3-amino-4-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 3-amino-4-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 3-amino-4-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile is CC1CCN(S(=O)(=O)c2ccc(C#N)cc2N)CC1O.
What is the InChIKey of 3-amino-4-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile?
The InChIKey is PTBMKOHKXJMZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-9-4-5-16(8-12(9)17)20(18,19)13-3-2-10(7-14)6-11(13)15/h2-3,6,9,12,17H,4-5,8,15H2,1H3.
What are the key properties of 3-amino-4-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile?
3-amino-4-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile has a molecular weight of 295.36 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 102955115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).