4-[(2R)-2-benzylsulfanylpropanoyl]-N-cyclohexyl-N-methylpiperazine-1-sulfonamide

C21H33N3O3S2 — CID 51958561

IUPAC4-[(2R)-2-benzylsulfanylpropanoyl]-N-cyclohexyl-N-methylpiperazine-1-sulfonamide
SMILESC[C@@H](SCc1ccccc1)C(=O)N1CCN(S(=O)(=O)N(C)C2CCCCC2)CC1
InChIInChI=1S/C21H33N3O3S2/c1-18(28-17-19-9-5-3-6-10-19)21(25)23-13-15-24(16-14-23)29(26,27)22(2)20-11-7-4-8-12-20/h3,5-6,9-10,18,20H,4,7-8,11-17H2,1-2H3/t18-/m1/s1
InChIKeyCWJGLTGMWRTKMF-GOSISDBHSA-N
MW439.65 g/mol
LogP2.96
Rot. Bonds7

About 4-[(2R)-2-benzylsulfanylpropanoyl]-N-cyclohexyl-N-methylpiperazine-1-sulfonamide

4-[(2R)-2-benzylsulfanylpropanoyl]-N-cyclohexyl-N-methylpiperazine-1-sulfonamide (PubChem CID 51958561) has the molecular formula C21H33N3O3S2 and a molecular weight of 439.65 g/mol. Its IUPAC name is 4-[(2R)-2-benzylsulfanylpropanoyl]-N-cyclohexyl-N-methylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[(2R)-2-benzylsulfanylpropanoyl]-N-cyclohexyl-N-methylpiperazine-1-sulfonamide
PubChem CID51958561
Molecular FormulaC21H33N3O3S2
Molecular Weight439.65 g/mol
Exact Mass439.20
IUPAC Name4-[(2R)-2-benzylsulfanylpropanoyl]-N-cyclohexyl-N-methylpiperazine-1-sulfonamide
SMILESC[C@@H](SCc1ccccc1)C(=O)N1CCN(S(=O)(=O)N(C)C2CCCCC2)CC1
InChIInChI=1S/C21H33N3O3S2/c1-18(28-17-19-9-5-3-6-10-19)21(25)23-13-15-24(16-14-23)29(26,27)22(2)20-11-7-4-8-12-20/h3,5-6,9-10,18,20H,4,7-8,11-17H2,1-2H3/t18-/m1/s1
InChIKeyCWJGLTGMWRTKMF-GOSISDBHSA-N
XLogP2.96
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.65
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(2R)-2-benzylsulfanylpropanoyl]-N-cyclohexyl-N-methylpiperazine-1-sulfonamide with MolForge

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Related Compounds

(2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 92662149
4-(2-aminopropanoyl)-N-cyclohexyl-N-methylpiperazine-1-sulfonamide
CID 119292580
N-cyclohexyl-N-methyl-4-[4-(methylsulfanylmethyl)benzoyl]piperazine-1-sulfonamide
CID 46598064
2-benzylsulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55770764
2-benzylsulfanyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 51107986
1-(2-benzylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 119167574
4-(2-amino-3-methylpentanoyl)-N-cyclohexyl-N-methylpiperazine-1-sulfonamide
CID 119729438
1-(2-benzylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118776
4-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-cyclohexyl-N-methylpiperazine-1-sulfonamide
CID 119729430
2-benzylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 112832436
2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-methylacetamide
CID 94789663
2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]-N-(2-methyl-1-phenylpropyl)acetamide
CID 55625884

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-benzylsulfanylpropanoyl]-N-cyclohexyl-N-methylpiperazine-1-sulfonamide?
The IUPAC name of 4-[(2R)-2-benzylsulfanylpropanoyl]-N-cyclohexyl-N-methylpiperazine-1-sulfonamide (CID 51958561) is 4-[(2R)-2-benzylsulfanylpropanoyl]-N-cyclohexyl-N-methylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-[(2R)-2-benzylsulfanylpropanoyl]-N-cyclohexyl-N-methylpiperazine-1-sulfonamide?
The canonical SMILES for 4-[(2R)-2-benzylsulfanylpropanoyl]-N-cyclohexyl-N-methylpiperazine-1-sulfonamide is C[C@@H](SCc1ccccc1)C(=O)N1CCN(S(=O)(=O)N(C)C2CCCCC2)CC1.
What is the InChIKey of 4-[(2R)-2-benzylsulfanylpropanoyl]-N-cyclohexyl-N-methylpiperazine-1-sulfonamide?
The InChIKey is CWJGLTGMWRTKMF-GOSISDBHSA-N. The full InChI is InChI=1S/C21H33N3O3S2/c1-18(28-17-19-9-5-3-6-10-19)21(25)23-13-15-24(16-14-23)29(26,27)22(2)20-11-7-4-8-12-20/h3,5-6,9-10,18,20H,4,7-8,11-17H2,1-2H3/t18-/m1/s1.
What are the key properties of 4-[(2R)-2-benzylsulfanylpropanoyl]-N-cyclohexyl-N-methylpiperazine-1-sulfonamide?
4-[(2R)-2-benzylsulfanylpropanoyl]-N-cyclohexyl-N-methylpiperazine-1-sulfonamide has a molecular weight of 439.65 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-benzylsulfanylpropanoyl]-N-cyclohexyl-N-methylpiperazine-1-sulfonamide is sourced from PubChem (CID 51958561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).