3-(4-cyanopiperidin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide

C17H23N3O3S — CID 110634355

IUPAC3-(4-cyanopiperidin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide
SMILESCc1ccc(NS(=O)(=O)CC(C)C(=O)N2CCC(C#N)CC2)cc1
InChIInChI=1S/C17H23N3O3S/c1-13-3-5-16(6-4-13)19-24(22,23)12-14(2)17(21)20-9-7-15(11-18)8-10-20/h3-6,14-15,19H,7-10,12H2,1-2H3
InChIKeyRKGRTEXYBLCSFM-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.13
Rot. Bonds5

About 3-(4-cyanopiperidin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide

3-(4-cyanopiperidin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide (PubChem CID 110634355) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 3-(4-cyanopiperidin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide.

Molecular Properties

Compound Name3-(4-cyanopiperidin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide
PubChem CID110634355
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name3-(4-cyanopiperidin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide
SMILESCc1ccc(NS(=O)(=O)CC(C)C(=O)N2CCC(C#N)CC2)cc1
InChIInChI=1S/C17H23N3O3S/c1-13-3-5-16(6-4-13)19-24(22,23)12-14(2)17(21)20-9-7-15(11-18)8-10-20/h3-6,14-15,19H,7-10,12H2,1-2H3
InChIKeyRKGRTEXYBLCSFM-UHFFFAOYSA-N
XLogP2.13
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-cyanopiperidin-1-yl)-N-(3-methoxyphenyl)-2-methyl-3-oxopropane-1-sulfonamide
CID 110634356
3-(4-formylpiperazin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide
CID 110408582
2-methyl-3-[(4-methylphenyl)sulfamoyl]-N,N-dipropylpropanamide
CID 110416408
1-[(2R)-2-chloropropanoyl]piperidine-4-carbonitrile
CID 129322323
4-[[(2S)-2-carboxypropyl]sulfonylamino]benzoic acid
CID 42220628
2-methyl-N-[(2-methylphenyl)methyl]-3-[(4-methylphenyl)sulfamoyl]propanamide
CID 110409028
1-(2,5-dimethylbenzoyl)piperidine-4-carbonitrile
CID 49064705
2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-[(4-methylphenyl)sulfamoyl]propanamide
CID 110429064
4-methyl-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]benzenesulfonamide
CID 25271984
N-[2-(4-fluorophenyl)-2-oxoethyl]-2-methyl-3-[(4-methylphenyl)sulfamoyl]propanamide
CID 110607539
1-(3,5-dimethylbenzoyl)piperidine-4-carbonitrile
CID 49064706
1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonitrile
CID 57253914

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanopiperidin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide?
The IUPAC name of 3-(4-cyanopiperidin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide (CID 110634355) is 3-(4-cyanopiperidin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide.
What is the SMILES notation for 3-(4-cyanopiperidin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide?
The canonical SMILES for 3-(4-cyanopiperidin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide is Cc1ccc(NS(=O)(=O)CC(C)C(=O)N2CCC(C#N)CC2)cc1.
What is the InChIKey of 3-(4-cyanopiperidin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide?
The InChIKey is RKGRTEXYBLCSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-13-3-5-16(6-4-13)19-24(22,23)12-14(2)17(21)20-9-7-15(11-18)8-10-20/h3-6,14-15,19H,7-10,12H2,1-2H3.
What are the key properties of 3-(4-cyanopiperidin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide?
3-(4-cyanopiperidin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide has a molecular weight of 349.46 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanopiperidin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide is sourced from PubChem (CID 110634355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).