(2S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide

C23H27N3O3S2 — CID 24548850

IUPAC(2S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
SMILESCC(C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCCSCc1ccccc1C#N
InChIInChI=1S/C23H27N3O3S2/c1-18(2)22(26-31(28,29)15-12-19-8-4-3-5-9-19)23(27)25-13-14-30-17-21-11-7-6-10-20(21)16-24/h3-12,15,18,22,26H,13-14,17H2,1-2H3,(H,25,27)/b15-12+/t22-/m0/s1
InChIKeyFLFVRRKWGQEJRS-GLBTYYSXSA-N
MW457.62 g/mol
LogP3.52
Rot. Bonds11

About (2S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide

(2S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide (PubChem CID 24548850) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is (2S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
PubChem CID24548850
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC Name(2S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
SMILESCC(C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCCSCc1ccccc1C#N
InChIInChI=1S/C23H27N3O3S2/c1-18(2)22(26-31(28,29)15-12-19-8-4-3-5-9-19)23(27)25-13-14-30-17-21-11-7-6-10-20(21)16-24/h3-12,15,18,22,26H,13-14,17H2,1-2H3,(H,25,27)/b15-12+/t22-/m0/s1
InChIKeyFLFVRRKWGQEJRS-GLBTYYSXSA-N
XLogP3.52
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[[2-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 24614418
(2S)-2-but-3-enoxy-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide
CID 94782834
N-(3-butoxypropyl)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 42910795
2-[2-(1-sulfanylethylamino)ethylsulfanylmethyl]benzonitrile
CID 123970035
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-phenylsulfanylacetamide
CID 8757140
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methylcyclopropane-1-carboxamide
CID 47113018
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide
CID 51565788
1-benzyl-3-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-prop-2-enylurea
CID 112832255
(E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 46819867
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3-phenylpropylsulfonyl)acetamide
CID 46460118
cyanomethyl (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849192
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide
CID 8757035

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide?
The IUPAC name of (2S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide (CID 24548850) is (2S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide.
What is the SMILES notation for (2S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide?
The canonical SMILES for (2S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide is CC(C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCCSCc1ccccc1C#N.
What is the InChIKey of (2S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide?
The InChIKey is FLFVRRKWGQEJRS-GLBTYYSXSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-18(2)22(26-31(28,29)15-12-19-8-4-3-5-9-19)23(27)25-13-14-30-17-21-11-7-6-10-20(21)16-24/h3-12,15,18,22,26H,13-14,17H2,1-2H3,(H,25,27)/b15-12+/t22-/m0/s1.
What are the key properties of (2S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide?
(2S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide has a molecular weight of 457.62 g/mol, XLogP of 3.52, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide is sourced from PubChem (CID 24548850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).