2-[[4-(4-methylphenyl)piperidin-1-yl]sulfonylmethyl]non-3-ynamide

C22H32N2O3S — CID 174532790

IUPAC2-[[4-(4-methylphenyl)piperidin-1-yl]sulfonylmethyl]non-3-ynamide
SMILESCCCCCC#CC(CS(=O)(=O)N1CCC(c2ccc(C)cc2)CC1)C(N)=O
InChIInChI=1S/C22H32N2O3S/c1-3-4-5-6-7-8-21(22(23)25)17-28(26,27)24-15-13-20(14-16-24)19-11-9-18(2)10-12-19/h9-12,20-21H,3-6,13-17H2,1-2H3,(H2,23,25)
InChIKeySMWDUUXQACAWET-UHFFFAOYSA-N
MW404.58 g/mol
LogP3.19
Rot. Bonds8

About 2-[[4-(4-methylphenyl)piperidin-1-yl]sulfonylmethyl]non-3-ynamide

2-[[4-(4-methylphenyl)piperidin-1-yl]sulfonylmethyl]non-3-ynamide (PubChem CID 174532790) has the molecular formula C22H32N2O3S and a molecular weight of 404.58 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)piperidin-1-yl]sulfonylmethyl]non-3-ynamide.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)piperidin-1-yl]sulfonylmethyl]non-3-ynamide
PubChem CID174532790
Molecular FormulaC22H32N2O3S
Molecular Weight404.58 g/mol
Exact Mass404.21
IUPAC Name2-[[4-(4-methylphenyl)piperidin-1-yl]sulfonylmethyl]non-3-ynamide
SMILESCCCCCC#CC(CS(=O)(=O)N1CCC(c2ccc(C)cc2)CC1)C(N)=O
InChIInChI=1S/C22H32N2O3S/c1-3-4-5-6-7-8-21(22(23)25)17-28(26,27)24-15-13-20(14-16-24)19-11-9-18(2)10-12-19/h9-12,20-21H,3-6,13-17H2,1-2H3,(H2,23,25)
InChIKeySMWDUUXQACAWET-UHFFFAOYSA-N
XLogP3.19
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-[[4-(4-methylphenyl)piperidin-1-yl]sulfonylmethyl]non-3-ynamide
CID 142781546
N-hydroxy-2-[[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylmethyl]non-3-ynamide
CID 87345400
2-[(4-phenylpiperazin-1-yl)sulfonylmethyl]non-3-ynamide
CID 174532759
N-[1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylnon-3-yn-2-yl]-N-hydroxyformamide
CID 11647535
4-(1-ethylsulfonylpiperidin-4-yl)phenol
CID 54861048
1-cyclopropylsulfonyl-4-(4-methylphenyl)piperidine
CID 118297009
1-[1-(4-methylphenyl)sulfonylazetidin-2-yl]non-2-yn-1-one
CID 122373239
1-butylsulfonyl-4-[1-(4-methylphenyl)tetrazol-5-yl]piperidine
CID 23607807
4-(4-methylphenyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine
CID 146627881
N-[4-(diethylamino)-5-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylpent-2-ynyl]-N-hydroxyformamide
CID 87845351
2-[4-(4-methylphenyl)piperidin-1-yl]-2-oxoacetic acid
CID 82130864
dec-3-yn-1-ol;4-methylbenzenesulfonic acid
CID 71442246

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)piperidin-1-yl]sulfonylmethyl]non-3-ynamide?
The IUPAC name of 2-[[4-(4-methylphenyl)piperidin-1-yl]sulfonylmethyl]non-3-ynamide (CID 174532790) is 2-[[4-(4-methylphenyl)piperidin-1-yl]sulfonylmethyl]non-3-ynamide.
What is the SMILES notation for 2-[[4-(4-methylphenyl)piperidin-1-yl]sulfonylmethyl]non-3-ynamide?
The canonical SMILES for 2-[[4-(4-methylphenyl)piperidin-1-yl]sulfonylmethyl]non-3-ynamide is CCCCCC#CC(CS(=O)(=O)N1CCC(c2ccc(C)cc2)CC1)C(N)=O.
What is the InChIKey of 2-[[4-(4-methylphenyl)piperidin-1-yl]sulfonylmethyl]non-3-ynamide?
The InChIKey is SMWDUUXQACAWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3S/c1-3-4-5-6-7-8-21(22(23)25)17-28(26,27)24-15-13-20(14-16-24)19-11-9-18(2)10-12-19/h9-12,20-21H,3-6,13-17H2,1-2H3,(H2,23,25).
What are the key properties of 2-[[4-(4-methylphenyl)piperidin-1-yl]sulfonylmethyl]non-3-ynamide?
2-[[4-(4-methylphenyl)piperidin-1-yl]sulfonylmethyl]non-3-ynamide has a molecular weight of 404.58 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)piperidin-1-yl]sulfonylmethyl]non-3-ynamide is sourced from PubChem (CID 174532790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).