N-(3-methylsulfonylphenyl)-2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]acetamide

C22H28N4O4S — CID 42956011

IUPACN-(3-methylsulfonylphenyl)-2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]acetamide
SMILESCS(=O)(=O)c1cccc(NC(=O)CN2CCCCC2CNC(=O)Nc2ccccc2)c1
InChIInChI=1S/C22H28N4O4S/c1-31(29,30)20-12-7-10-18(14-20)24-21(27)16-26-13-6-5-11-19(26)15-23-22(28)25-17-8-3-2-4-9-17/h2-4,7-10,12,14,19H,5-6,11,13,15-16H2,1H3,(H,24,27)(H2,23,25,28)
InChIKeyLRLHLBOHZHVJIS-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.70
Rot. Bonds7

About N-(3-methylsulfonylphenyl)-2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]acetamide

N-(3-methylsulfonylphenyl)-2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]acetamide (PubChem CID 42956011) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-(3-methylsulfonylphenyl)-2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-methylsulfonylphenyl)-2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]acetamide
PubChem CID42956011
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC NameN-(3-methylsulfonylphenyl)-2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]acetamide
SMILESCS(=O)(=O)c1cccc(NC(=O)CN2CCCCC2CNC(=O)Nc2ccccc2)c1
InChIInChI=1S/C22H28N4O4S/c1-31(29,30)20-12-7-10-18(14-20)24-21(27)16-26-13-6-5-11-19(26)15-23-22(28)25-17-8-3-2-4-9-17/h2-4,7-10,12,14,19H,5-6,11,13,15-16H2,1H3,(H,24,27)(H2,23,25,28)
InChIKeyLRLHLBOHZHVJIS-UHFFFAOYSA-N
XLogP2.70
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cyclohexylmethyl)-2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]acetamide
CID 55626345
N-(5-chloro-2-fluorophenyl)-2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]acetamide
CID 55626041
2-(azocan-1-yl)-N-(3-methylsulfonylphenyl)acetamide
CID 8680067
3-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]propanoic acid
CID 119123950
2-[2-(aminomethyl)piperidin-1-yl]-N-phenylacetamide
CID 43186987
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]acetamide
CID 55601037
N-(3-aminophenyl)-2-(2-ethylpiperidin-1-yl)acetamide
CID 43266229
2-[(2S)-2-ethylpiperidin-1-yl]-N-(3-methylphenyl)acetamide
CID 129380241
2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 71897626
2-(2-ethylpiperidin-1-yl)-N-(3-iodophenyl)acetamide
CID 47104594
N-(3-bromophenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60684623
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide
CID 8857144

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfonylphenyl)-2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]acetamide?
The IUPAC name of N-(3-methylsulfonylphenyl)-2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]acetamide (CID 42956011) is N-(3-methylsulfonylphenyl)-2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]acetamide.
What is the SMILES notation for N-(3-methylsulfonylphenyl)-2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]acetamide?
The canonical SMILES for N-(3-methylsulfonylphenyl)-2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]acetamide is CS(=O)(=O)c1cccc(NC(=O)CN2CCCCC2CNC(=O)Nc2ccccc2)c1.
What is the InChIKey of N-(3-methylsulfonylphenyl)-2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]acetamide?
The InChIKey is LRLHLBOHZHVJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-31(29,30)20-12-7-10-18(14-20)24-21(27)16-26-13-6-5-11-19(26)15-23-22(28)25-17-8-3-2-4-9-17/h2-4,7-10,12,14,19H,5-6,11,13,15-16H2,1H3,(H,24,27)(H2,23,25,28).
What are the key properties of N-(3-methylsulfonylphenyl)-2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]acetamide?
N-(3-methylsulfonylphenyl)-2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]acetamide has a molecular weight of 444.56 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfonylphenyl)-2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 42956011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).