2-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-2-oxo-N-(4-piperidin-1-ylphenyl)ethanesulfonamide

C22H33N5O3S — CID 56532061

IUPAC2-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-2-oxo-N-(4-piperidin-1-ylphenyl)ethanesulfonamide
SMILESCC(C)C(C#N)N1CCN(C(=O)CS(=O)(=O)Nc2ccc(N3CCCCC3)cc2)CC1
InChIInChI=1S/C22H33N5O3S/c1-18(2)21(16-23)26-12-14-27(15-13-26)22(28)17-31(29,30)24-19-6-8-20(9-7-19)25-10-4-3-5-11-25/h6-9,18,21,24H,3-5,10-15,17H2,1-2H3
InChIKeyUODYPTIAWQLDDX-UHFFFAOYSA-N
MW447.61 g/mol
LogP2.11
Rot. Bonds7

About 2-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-2-oxo-N-(4-piperidin-1-ylphenyl)ethanesulfonamide

2-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-2-oxo-N-(4-piperidin-1-ylphenyl)ethanesulfonamide (PubChem CID 56532061) has the molecular formula C22H33N5O3S and a molecular weight of 447.61 g/mol. Its IUPAC name is 2-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-2-oxo-N-(4-piperidin-1-ylphenyl)ethanesulfonamide.

Molecular Properties

Compound Name2-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-2-oxo-N-(4-piperidin-1-ylphenyl)ethanesulfonamide
PubChem CID56532061
Molecular FormulaC22H33N5O3S
Molecular Weight447.61 g/mol
Exact Mass447.23
IUPAC Name2-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-2-oxo-N-(4-piperidin-1-ylphenyl)ethanesulfonamide
SMILESCC(C)C(C#N)N1CCN(C(=O)CS(=O)(=O)Nc2ccc(N3CCCCC3)cc2)CC1
InChIInChI=1S/C22H33N5O3S/c1-18(2)21(16-23)26-12-14-27(15-13-26)22(28)17-31(29,30)24-19-6-8-20(9-7-19)25-10-4-3-5-11-25/h6-9,18,21,24H,3-5,10-15,17H2,1-2H3
InChIKeyUODYPTIAWQLDDX-UHFFFAOYSA-N
XLogP2.11
TPSA96.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(azocan-1-yl)-2-oxo-N-(4-piperidin-1-ylphenyl)ethanesulfonamide
CID 51127345
1-chloro-N-(4-piperidin-1-ylphenyl)methanesulfonamide
CID 54546818
1-chloro-N-(4-pyrrolidin-1-ylphenyl)methanesulfonamide
CID 63666007
N-(2-methoxyethyl)-2-[(4-piperidin-1-ylphenyl)sulfamoyl]acetamide
CID 47800835
N-(4-methoxyphenyl)-2-[(4-piperidin-1-ylphenyl)sulfamoyl]acetamide
CID 47801133
2-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]propanoic acid
CID 61455047
N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2-[(4-propan-2-yloxyphenyl)sulfamoyl]acetamide
CID 55821184
N-(3-fluoro-4-methylphenyl)-2-[(4-piperidin-1-ylphenyl)sulfamoyl]acetamide
CID 47801652
4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzenesulfonamide
CID 169371487
2-oxo-2-piperazin-1-yl-N-(4-propan-2-yloxyphenyl)ethanesulfonamide
CID 119401538
5-methyl-1-[2-[(4-propan-2-yloxyphenyl)sulfamoyl]acetyl]piperidine-3-carboxylic acid
CID 122118589
(2S)-3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile
CID 99630673

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-2-oxo-N-(4-piperidin-1-ylphenyl)ethanesulfonamide?
The IUPAC name of 2-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-2-oxo-N-(4-piperidin-1-ylphenyl)ethanesulfonamide (CID 56532061) is 2-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-2-oxo-N-(4-piperidin-1-ylphenyl)ethanesulfonamide.
What is the SMILES notation for 2-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-2-oxo-N-(4-piperidin-1-ylphenyl)ethanesulfonamide?
The canonical SMILES for 2-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-2-oxo-N-(4-piperidin-1-ylphenyl)ethanesulfonamide is CC(C)C(C#N)N1CCN(C(=O)CS(=O)(=O)Nc2ccc(N3CCCCC3)cc2)CC1.
What is the InChIKey of 2-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-2-oxo-N-(4-piperidin-1-ylphenyl)ethanesulfonamide?
The InChIKey is UODYPTIAWQLDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3S/c1-18(2)21(16-23)26-12-14-27(15-13-26)22(28)17-31(29,30)24-19-6-8-20(9-7-19)25-10-4-3-5-11-25/h6-9,18,21,24H,3-5,10-15,17H2,1-2H3.
What are the key properties of 2-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-2-oxo-N-(4-piperidin-1-ylphenyl)ethanesulfonamide?
2-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-2-oxo-N-(4-piperidin-1-ylphenyl)ethanesulfonamide has a molecular weight of 447.61 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-2-oxo-N-(4-piperidin-1-ylphenyl)ethanesulfonamide is sourced from PubChem (CID 56532061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).