2-(2-cyanophenoxy)-3-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]butanamide

C24H29N3O4S — CID 55929736

IUPAC2-(2-cyanophenoxy)-3-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]butanamide
SMILESCC(C)C(Oc1ccccc1C#N)C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C24H29N3O4S/c1-18(2)23(31-22-9-5-4-8-20(22)16-25)24(28)26-17-19-10-12-21(13-11-19)32(29,30)27-14-6-3-7-15-27/h4-5,8-13,18,23H,3,6-7,14-15,17H2,1-2H3,(H,26,28)
InChIKeyZEZWPVRKVTUNEJ-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.45
Rot. Bonds8

About 2-(2-cyanophenoxy)-3-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]butanamide

2-(2-cyanophenoxy)-3-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]butanamide (PubChem CID 55929736) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-(2-cyanophenoxy)-3-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]butanamide.

Molecular Properties

Compound Name2-(2-cyanophenoxy)-3-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]butanamide
PubChem CID55929736
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name2-(2-cyanophenoxy)-3-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]butanamide
SMILESCC(C)C(Oc1ccccc1C#N)C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C24H29N3O4S/c1-18(2)23(31-22-9-5-4-8-20(22)16-25)24(28)26-17-19-10-12-21(13-11-19)32(29,30)27-14-6-3-7-15-27/h4-5,8-13,18,23H,3,6-7,14-15,17H2,1-2H3,(H,26,28)
InChIKeyZEZWPVRKVTUNEJ-UHFFFAOYSA-N
XLogP3.45
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-cyanophenoxy)-3-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]butanamide
CID 71880999
(2R)-2-amino-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 119296233
2-cyano-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 108759228
2-amino-2-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 119272019
2-methyl-3-(methylamino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide;hydrochloride
CID 119735907
cyclohexyl 3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]amino]propanoate
CID 100746043
benzyl N-[(2S)-3-methyl-1-oxo-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]butan-2-yl]carbamate
CID 55939341
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-N'-propan-2-yloxamide
CID 17248838
2-chloro-N-[1-oxo-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]propan-2-yl]benzamide
CID 55868135
2-(2,4-dichlorophenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 108736187
1-(1-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 42928204
1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]urea
CID 55909982

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanophenoxy)-3-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]butanamide?
The IUPAC name of 2-(2-cyanophenoxy)-3-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]butanamide (CID 55929736) is 2-(2-cyanophenoxy)-3-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]butanamide.
What is the SMILES notation for 2-(2-cyanophenoxy)-3-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]butanamide?
The canonical SMILES for 2-(2-cyanophenoxy)-3-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]butanamide is CC(C)C(Oc1ccccc1C#N)C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-(2-cyanophenoxy)-3-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]butanamide?
The InChIKey is ZEZWPVRKVTUNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-18(2)23(31-22-9-5-4-8-20(22)16-25)24(28)26-17-19-10-12-21(13-11-19)32(29,30)27-14-6-3-7-15-27/h4-5,8-13,18,23H,3,6-7,14-15,17H2,1-2H3,(H,26,28).
What are the key properties of 2-(2-cyanophenoxy)-3-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]butanamide?
2-(2-cyanophenoxy)-3-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]butanamide has a molecular weight of 455.58 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanophenoxy)-3-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]butanamide is sourced from PubChem (CID 55929736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).