2-(4-cyanophenyl)-2-[3-[[(4-methylphenyl)sulfonylamino]methyl]piperidin-1-yl]acetamide

C22H26N4O3S — CID 86959111

IUPAC2-(4-cyanophenyl)-2-[3-[[(4-methylphenyl)sulfonylamino]methyl]piperidin-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)NCC2CCCN(C(C(N)=O)c3ccc(C#N)cc3)C2)cc1
InChIInChI=1S/C22H26N4O3S/c1-16-4-10-20(11-5-16)30(28,29)25-14-18-3-2-12-26(15-18)21(22(24)27)19-8-6-17(13-23)7-9-19/h4-11,18,21,25H,2-3,12,14-15H2,1H3,(H2,24,27)
InChIKeyZXTHSZIIONIYEL-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.08
Rot. Bonds7

About 2-(4-cyanophenyl)-2-[3-[[(4-methylphenyl)sulfonylamino]methyl]piperidin-1-yl]acetamide

2-(4-cyanophenyl)-2-[3-[[(4-methylphenyl)sulfonylamino]methyl]piperidin-1-yl]acetamide (PubChem CID 86959111) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-(4-cyanophenyl)-2-[3-[[(4-methylphenyl)sulfonylamino]methyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-(4-cyanophenyl)-2-[3-[[(4-methylphenyl)sulfonylamino]methyl]piperidin-1-yl]acetamide
PubChem CID86959111
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name2-(4-cyanophenyl)-2-[3-[[(4-methylphenyl)sulfonylamino]methyl]piperidin-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)NCC2CCCN(C(C(N)=O)c3ccc(C#N)cc3)C2)cc1
InChIInChI=1S/C22H26N4O3S/c1-16-4-10-20(11-5-16)30(28,29)25-14-18-3-2-12-26(15-18)21(22(24)27)19-8-6-17(13-23)7-9-19/h4-11,18,21,25H,2-3,12,14-15H2,1H3,(H2,24,27)
InChIKeyZXTHSZIIONIYEL-UHFFFAOYSA-N
XLogP2.08
TPSA116.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(3S)-3-(methanesulfonamidomethyl)piperidin-1-yl]-2-phenylacetamide
CID 94446876
N-[[1-[(2R)-2-aminopropanoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 119314559
4-cyano-N-[2-(1-propan-2-ylpiperidin-3-yl)ethyl]benzenesulfonamide
CID 56746179
N-[2-[3-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 142630155
N-[[1-(4-aminobutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 119314566
4-cyano-N-[[(1R,3R)-3-hydroxycyclohexyl]methyl]benzenesulfonamide
CID 97239465
N-[[1-(1-aminocyclohexanecarbonyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 119314564
N-[[1-(4-amino-3-methoxybutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 120591312
4-[[(4-cyanophenyl)sulfonylamino]methyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 122161873
N-(cycloheptylmethyl)-4-methylbenzenesulfonamide
CID 134942537
4-methyl-N-[[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]methyl]benzenesulfonamide
CID 60618195
4-methyl-N-[[(3R)-1-(naphthalene-1-carbonyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 52507385

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)-2-[3-[[(4-methylphenyl)sulfonylamino]methyl]piperidin-1-yl]acetamide?
The IUPAC name of 2-(4-cyanophenyl)-2-[3-[[(4-methylphenyl)sulfonylamino]methyl]piperidin-1-yl]acetamide (CID 86959111) is 2-(4-cyanophenyl)-2-[3-[[(4-methylphenyl)sulfonylamino]methyl]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-(4-cyanophenyl)-2-[3-[[(4-methylphenyl)sulfonylamino]methyl]piperidin-1-yl]acetamide?
The canonical SMILES for 2-(4-cyanophenyl)-2-[3-[[(4-methylphenyl)sulfonylamino]methyl]piperidin-1-yl]acetamide is Cc1ccc(S(=O)(=O)NCC2CCCN(C(C(N)=O)c3ccc(C#N)cc3)C2)cc1.
What is the InChIKey of 2-(4-cyanophenyl)-2-[3-[[(4-methylphenyl)sulfonylamino]methyl]piperidin-1-yl]acetamide?
The InChIKey is ZXTHSZIIONIYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-16-4-10-20(11-5-16)30(28,29)25-14-18-3-2-12-26(15-18)21(22(24)27)19-8-6-17(13-23)7-9-19/h4-11,18,21,25H,2-3,12,14-15H2,1H3,(H2,24,27).
What are the key properties of 2-(4-cyanophenyl)-2-[3-[[(4-methylphenyl)sulfonylamino]methyl]piperidin-1-yl]acetamide?
2-(4-cyanophenyl)-2-[3-[[(4-methylphenyl)sulfonylamino]methyl]piperidin-1-yl]acetamide has a molecular weight of 426.54 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)-2-[3-[[(4-methylphenyl)sulfonylamino]methyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 86959111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).