N-(2-benzylsulfanylethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide

C23H30N2O3S2 — CID 27861128

IUPACN-(2-benzylsulfanylethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCCSCc1ccccc1
InChIInChI=1S/C23H30N2O3S2/c26-23(24-15-18-29-19-21-7-3-1-4-8-21)14-11-20-9-12-22(13-10-20)30(27,28)25-16-5-2-6-17-25/h1,3-4,7-10,12-13H,2,5-6,11,14-19H2,(H,24,26)
InChIKeyWXFQKKGLOHPXPE-UHFFFAOYSA-N
MW446.64 g/mol
LogP3.84
Rot. Bonds10

About N-(2-benzylsulfanylethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide

N-(2-benzylsulfanylethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide (PubChem CID 27861128) has the molecular formula C23H30N2O3S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
PubChem CID27861128
Molecular FormulaC23H30N2O3S2
Molecular Weight446.64 g/mol
Exact Mass446.17
IUPAC NameN-(2-benzylsulfanylethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCCSCc1ccccc1
InChIInChI=1S/C23H30N2O3S2/c26-23(24-15-18-29-19-21-7-3-1-4-8-21)14-11-20-9-12-22(13-10-20)30(27,28)25-16-5-2-6-17-25/h1,3-4,7-10,12-13H,2,5-6,11,14-19H2,(H,24,26)
InChIKeyWXFQKKGLOHPXPE-UHFFFAOYSA-N
XLogP3.84
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetamidoethyl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide
CID 9204753
5-(azepan-1-ylsulfonyl)-N-(2-benzylsulfanylethyl)-2-methylbenzamide
CID 28590329
N-(2-phenylethyl)-N'-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 30126597
2,2-dimethyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoic acid
CID 119249808
N-[2-(3-fluorophenyl)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 26996547
N-(3-aminopropyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119405466
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161
N-[2-(azepan-1-ylsulfonyl)ethyl]-3-phenylpropanamide
CID 110346023
N'-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]benzohydrazide
CID 9414906
N-(2-phenylbutyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 43016058
3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]propanamide
CID 100796384
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 30954787

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide (CID 27861128) is N-(2-benzylsulfanylethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide is O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCCSCc1ccccc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is WXFQKKGLOHPXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S2/c26-23(24-15-18-29-19-21-7-3-1-4-8-21)14-11-20-9-12-22(13-10-20)30(27,28)25-16-5-2-6-17-25/h1,3-4,7-10,12-13H,2,5-6,11,14-19H2,(H,24,26).
What are the key properties of N-(2-benzylsulfanylethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide?
N-(2-benzylsulfanylethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 446.64 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 27861128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).