N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide

C24H28N4O4S — CID 41153208

IUPACN-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C24H28N4O4S/c1-18(2)23(26-22(29)16-19-8-4-3-5-9-19)24(30)27-12-14-28(15-13-27)33(31,32)21-11-7-6-10-20(21)17-25/h3-11,18,23H,12-16H2,1-2H3,(H,26,29)/t23-/m0/s1
InChIKeyZNXNSROUMAFOON-QHCPKHFHSA-N
MW468.58 g/mol
LogP1.77
Rot. Bonds7

About N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide

N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide (PubChem CID 41153208) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
PubChem CID41153208
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC NameN-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C24H28N4O4S/c1-18(2)23(26-22(29)16-19-8-4-3-5-9-19)24(30)27-12-14-28(15-13-27)33(31,32)21-11-7-6-10-20(21)17-25/h3-11,18,23H,12-16H2,1-2H3,(H,26,29)/t23-/m0/s1
InChIKeyZNXNSROUMAFOON-QHCPKHFHSA-N
XLogP1.77
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 31202602
2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822233
2-[4-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 4839964
N-[4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutan-2-yl]benzamide
CID 24679878
N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide
CID 9362518
N-[(2S)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9036546
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
N-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 55451941
N-[1-[4-(furan-3-carbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 134021905
N-[(2S)-1-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 52507090
N-tert-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carboxamide
CID 110811220
1-[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]piperidine-4-carboxylic acid
CID 119166665

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide?
The IUPAC name of N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide (CID 41153208) is N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide is CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1.
What is the InChIKey of N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide?
The InChIKey is ZNXNSROUMAFOON-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-18(2)23(26-22(29)16-19-8-4-3-5-9-19)24(30)27-12-14-28(15-13-27)33(31,32)21-11-7-6-10-20(21)17-25/h3-11,18,23H,12-16H2,1-2H3,(H,26,29)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide?
N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide has a molecular weight of 468.58 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide is sourced from PubChem (CID 41153208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).