4-[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]sulfonylbenzonitrile

C14H19N3O3S — CID 131902475

IUPAC4-[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]sulfonylbenzonitrile
SMILESCN(C)[C@H]1CCN(S(=O)(=O)c2ccc(C#N)cc2)C[C@@H]1O
InChIInChI=1S/C14H19N3O3S/c1-16(2)13-7-8-17(10-14(13)18)21(19,20)12-5-3-11(9-15)4-6-12/h3-6,13-14,18H,7-8,10H2,1-2H3/t13-,14-/m0/s1
InChIKeyRTDQDSSUXSLXPJ-KBPBESRZSA-N
MW309.39 g/mol
LogP0.24
Rot. Bonds3

About 4-[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]sulfonylbenzonitrile

4-[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]sulfonylbenzonitrile (PubChem CID 131902475) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]sulfonylbenzonitrile
PubChem CID131902475
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name4-[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]sulfonylbenzonitrile
SMILESCN(C)[C@H]1CCN(S(=O)(=O)c2ccc(C#N)cc2)C[C@@H]1O
InChIInChI=1S/C14H19N3O3S/c1-16(2)13-7-8-17(10-14(13)18)21(19,20)12-5-3-11(9-15)4-6-12/h3-6,13-14,18H,7-8,10H2,1-2H3/t13-,14-/m0/s1
InChIKeyRTDQDSSUXSLXPJ-KBPBESRZSA-N
XLogP0.24
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-hydroxypiperidin-1-yl)sulfonylbenzonitrile
CID 43394264
4-[3-(diethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 63513521
4-(3-methoxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile
CID 102675663
4-(3-methylpiperazin-1-yl)sulfonylbenzonitrile
CID 65449200
4-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 67348810
[1-(4-cyanophenyl)sulfonylpiperidin-4-yl] carbamate
CID 175545584
4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 62536756
4-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonylbenzonitrile
CID 114960916
4-(3,4-dimethylpiperazin-1-yl)sulfonylbenzonitrile
CID 63619441
4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 47006010
tert-butyl N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-N-methylcarbamate
CID 70117212
2-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]acetic acid
CID 78979719

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]sulfonylbenzonitrile (CID 131902475) is 4-[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]sulfonylbenzonitrile is CN(C)[C@H]1CCN(S(=O)(=O)c2ccc(C#N)cc2)C[C@@H]1O.
What is the InChIKey of 4-[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is RTDQDSSUXSLXPJ-KBPBESRZSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-16(2)13-7-8-17(10-14(13)18)21(19,20)12-5-3-11(9-15)4-6-12/h3-6,13-14,18H,7-8,10H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 4-[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]sulfonylbenzonitrile?
4-[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 309.39 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 131902475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).