4-acetyl-3-[(1-propylsulfonylpiperidin-4-yl)amino]benzonitrile

C17H23N3O3S — CID 133456130

IUPAC4-acetyl-3-[(1-propylsulfonylpiperidin-4-yl)amino]benzonitrile
SMILESCCCS(=O)(=O)N1CCC(Nc2cc(C#N)ccc2C(C)=O)CC1
InChIInChI=1S/C17H23N3O3S/c1-3-10-24(22,23)20-8-6-15(7-9-20)19-17-11-14(12-18)4-5-16(17)13(2)21/h4-5,11,15,19H,3,6-10H2,1-2H3
InChIKeyIETPWCFJGGOTAK-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.38
Rot. Bonds6

About 4-acetyl-3-[(1-propylsulfonylpiperidin-4-yl)amino]benzonitrile

4-acetyl-3-[(1-propylsulfonylpiperidin-4-yl)amino]benzonitrile (PubChem CID 133456130) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 4-acetyl-3-[(1-propylsulfonylpiperidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[(1-propylsulfonylpiperidin-4-yl)amino]benzonitrile
PubChem CID133456130
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name4-acetyl-3-[(1-propylsulfonylpiperidin-4-yl)amino]benzonitrile
SMILESCCCS(=O)(=O)N1CCC(Nc2cc(C#N)ccc2C(C)=O)CC1
InChIInChI=1S/C17H23N3O3S/c1-3-10-24(22,23)20-8-6-15(7-9-20)19-17-11-14(12-18)4-5-16(17)13(2)21/h4-5,11,15,19H,3,6-10H2,1-2H3
InChIKeyIETPWCFJGGOTAK-UHFFFAOYSA-N
XLogP2.38
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-3-[(1-ethylpiperidin-4-yl)amino]benzonitrile
CID 133466162
4-acetyl-3-[(1-cyclopropylpiperidin-4-yl)amino]benzonitrile
CID 133466358
4-acetyl-3-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]benzonitrile
CID 133458319
1-[3-nitro-4-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]ethanone
CID 60503058
4-acetyl-3-[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]benzonitrile
CID 133457838
3-(4-propylsulfonylpiperazine-1-carbonyl)benzonitrile
CID 110818216
N-[1-(2-acetyl-5-cyanophenyl)piperidin-4-yl]methanesulfonamide
CID 133466308
3-(2-acetyl-5-cyanoanilino)-N-propan-2-ylcyclohexane-1-carboxamide
CID 133458221
N-(2-methylsulfonylphenyl)-1-propylsulfonylpiperidin-4-amine
CID 133322605
4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3,5-difluorobenzonitrile
CID 51098326
N-(2-nitrophenyl)-1-propylsulfonylpiperidin-4-amine
CID 60503125
4-acetyl-3-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 133457890

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[(1-propylsulfonylpiperidin-4-yl)amino]benzonitrile?
The IUPAC name of 4-acetyl-3-[(1-propylsulfonylpiperidin-4-yl)amino]benzonitrile (CID 133456130) is 4-acetyl-3-[(1-propylsulfonylpiperidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[(1-propylsulfonylpiperidin-4-yl)amino]benzonitrile?
The canonical SMILES for 4-acetyl-3-[(1-propylsulfonylpiperidin-4-yl)amino]benzonitrile is CCCS(=O)(=O)N1CCC(Nc2cc(C#N)ccc2C(C)=O)CC1.
What is the InChIKey of 4-acetyl-3-[(1-propylsulfonylpiperidin-4-yl)amino]benzonitrile?
The InChIKey is IETPWCFJGGOTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-3-10-24(22,23)20-8-6-15(7-9-20)19-17-11-14(12-18)4-5-16(17)13(2)21/h4-5,11,15,19H,3,6-10H2,1-2H3.
What are the key properties of 4-acetyl-3-[(1-propylsulfonylpiperidin-4-yl)amino]benzonitrile?
4-acetyl-3-[(1-propylsulfonylpiperidin-4-yl)amino]benzonitrile has a molecular weight of 349.46 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[(1-propylsulfonylpiperidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 133456130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).