2-[(4-cyanophenyl)methylsulfonyl]-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]acetamide

C21H31N3O3S — CID 55763584

IUPAC2-[(4-cyanophenyl)methylsulfonyl]-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]acetamide
SMILESCC1CCN(C(CNC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)C(C)C)CC1
InChIInChI=1S/C21H31N3O3S/c1-16(2)20(24-10-8-17(3)9-11-24)13-23-21(25)15-28(26,27)14-19-6-4-18(12-22)5-7-19/h4-7,16-17,20H,8-11,13-15H2,1-3H3,(H,23,25)
InChIKeyOYEDQOVDAVLCLR-UHFFFAOYSA-N
MW405.56 g/mol
LogP2.35
Rot. Bonds8

About 2-[(4-cyanophenyl)methylsulfonyl]-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]acetamide

2-[(4-cyanophenyl)methylsulfonyl]-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]acetamide (PubChem CID 55763584) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfonyl]-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]acetamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfonyl]-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]acetamide
PubChem CID55763584
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name2-[(4-cyanophenyl)methylsulfonyl]-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]acetamide
SMILESCC1CCN(C(CNC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)C(C)C)CC1
InChIInChI=1S/C21H31N3O3S/c1-16(2)20(24-10-8-17(3)9-11-24)13-23-21(25)15-28(26,27)14-19-6-4-18(12-22)5-7-19/h4-7,16-17,20H,8-11,13-15H2,1-3H3,(H,23,25)
InChIKeyOYEDQOVDAVLCLR-UHFFFAOYSA-N
XLogP2.35
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-aminophenyl)-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]acetamide;dihydrochloride
CID 119849811
2-amino-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]acetamide
CID 119849844
N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 55657990
2-[(3-cyanophenyl)methylsulfonyl]-N-(2-methylpropyl)acetamide
CID 82177616
3-[[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile
CID 94804319
2-hydroxy-N-[(2R)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]benzamide
CID 39111251
1-[2-(azepan-1-yl)-3-methylbutyl]-3-[1-(4-cyanophenyl)ethyl]urea
CID 55793464
2-chloro-N-[2-[[3-methyl-2-(4-methylpiperidin-1-yl)butyl]amino]-2-oxoethyl]benzamide
CID 55658916
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[(4-cyanophenyl)methylsulfonyl]acetamide
CID 167791280
2-[(4-cyanophenyl)methylsulfonyl]-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]acetamide
CID 55877063
4-[(2S)-2-(methylamino)-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzonitrile
CID 18642332
N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2-(2-nitrophenyl)acetamide
CID 51941754

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfonyl]-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]acetamide?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfonyl]-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]acetamide (CID 55763584) is 2-[(4-cyanophenyl)methylsulfonyl]-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]acetamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfonyl]-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]acetamide?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfonyl]-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]acetamide is CC1CCN(C(CNC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)C(C)C)CC1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfonyl]-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]acetamide?
The InChIKey is OYEDQOVDAVLCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-16(2)20(24-10-8-17(3)9-11-24)13-23-21(25)15-28(26,27)14-19-6-4-18(12-22)5-7-19/h4-7,16-17,20H,8-11,13-15H2,1-3H3,(H,23,25).
What are the key properties of 2-[(4-cyanophenyl)methylsulfonyl]-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]acetamide?
2-[(4-cyanophenyl)methylsulfonyl]-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]acetamide has a molecular weight of 405.56 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfonyl]-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]acetamide is sourced from PubChem (CID 55763584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).