4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-sulfonamide

C15H22N4O2S — CID 71915398

IUPAC4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-sulfonamide
SMILESCC(C)(C#N)c1ccccc1CN1CCN(S(N)(=O)=O)CC1
InChIInChI=1S/C15H22N4O2S/c1-15(2,12-16)14-6-4-3-5-13(14)11-18-7-9-19(10-8-18)22(17,20)21/h3-6H,7-11H2,1-2H3,(H2,17,20,21)
InChIKeyBMQGPZKOLJDQBZ-UHFFFAOYSA-N
MW322.43 g/mol
LogP0.81
Rot. Bonds4

About 4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-sulfonamide

4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-sulfonamide (PubChem CID 71915398) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is 4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-sulfonamide
PubChem CID71915398
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC Name4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-sulfonamide
SMILESCC(C)(C#N)c1ccccc1CN1CCN(S(N)(=O)=O)CC1
InChIInChI=1S/C15H22N4O2S/c1-15(2,12-16)14-6-4-3-5-13(14)11-18-7-9-19(10-8-18)22(17,20)21/h3-6H,7-11H2,1-2H3,(H2,17,20,21)
InChIKeyBMQGPZKOLJDQBZ-UHFFFAOYSA-N
XLogP0.81
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 75457244
2-methyl-2-[2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]propanenitrile
CID 75392464
4-[(4-cyanophenyl)methyl]piperazine-1-sulfonamide
CID 47147013
2-[2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile
CID 128982302
N-methyl-1-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanamine
CID 63004193
1-benzylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 2171509
2-[2-[[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile
CID 128981204
1-ethylsulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 770603
oxalic acid;1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 653633
2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8691959
2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 17399192
2-[2-[[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile
CID 120963335

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-sulfonamide?
The IUPAC name of 4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-sulfonamide (CID 71915398) is 4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-sulfonamide.
What is the SMILES notation for 4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-sulfonamide?
The canonical SMILES for 4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-sulfonamide is CC(C)(C#N)c1ccccc1CN1CCN(S(N)(=O)=O)CC1.
What is the InChIKey of 4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-sulfonamide?
The InChIKey is BMQGPZKOLJDQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S/c1-15(2,12-16)14-6-4-3-5-13(14)11-18-7-9-19(10-8-18)22(17,20)21/h3-6H,7-11H2,1-2H3,(H2,17,20,21).
What are the key properties of 4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-sulfonamide?
4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-sulfonamide has a molecular weight of 322.43 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-sulfonamide is sourced from PubChem (CID 71915398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).