2-[4-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile

C21H30N4O3S — CID 9286682

IUPAC2-[4-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile
SMILESC[C@H](C(=O)N1[C@@H](C)CCC[C@@H]1C)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C21H30N4O3S/c1-16-7-6-8-17(2)25(16)21(26)18(3)23-11-13-24(14-12-23)29(27,28)20-10-5-4-9-19(20)15-22/h4-5,9-10,16-18H,6-8,11-14H2,1-3H3/t16-,17-,18+/m0/s1
InChIKeyKYJBTIUCDXHHNF-OKZBNKHCSA-N
MW418.56 g/mol
LogP2.04
Rot. Bonds4

About 2-[4-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 9286682) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-[4-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID9286682
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name2-[4-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile
SMILESC[C@H](C(=O)N1[C@@H](C)CCC[C@@H]1C)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C21H30N4O3S/c1-16-7-6-8-17(2)25(16)21(26)18(3)23-11-13-24(14-12-23)29(27,28)20-10-5-4-9-19(20)15-22/h4-5,9-10,16-18H,6-8,11-14H2,1-3H3/t16-,17-,18+/m0/s1
InChIKeyKYJBTIUCDXHHNF-OKZBNKHCSA-N
XLogP2.04
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]propanamide
CID 110750534
(2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 9286693
2-[4-(1-cyclopropylethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 110708874
2-[4-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 4839964
(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8746260
2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 103834546
(2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-prop-2-enylpropanamide
CID 40758746
(2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-2-phenylpropyl]propanamide
CID 27253011
(2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-(2,5-dichlorophenyl)propanamide
CID 2533044
2-(2-methylpiperidin-1-yl)sulfonylbenzonitrile
CID 3523290
(2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide
CID 8559474
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile (CID 9286682) is 2-[4-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile is C[C@H](C(=O)N1[C@@H](C)CCC[C@@H]1C)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is KYJBTIUCDXHHNF-OKZBNKHCSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-16-7-6-8-17(2)25(16)21(26)18(3)23-11-13-24(14-12-23)29(27,28)20-10-5-4-9-19(20)15-22/h4-5,9-10,16-18H,6-8,11-14H2,1-3H3/t16-,17-,18+/m0/s1.
What are the key properties of 2-[4-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 418.56 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 9286682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).