N-(3-benzylsulfanylpropyl)-2-(4-tert-butyl-N-methylsulfonylanilino)acetamide

C23H32N2O3S2 — CID 30253995

IUPACN-(3-benzylsulfanylpropyl)-2-(4-tert-butyl-N-methylsulfonylanilino)acetamide
SMILESCC(C)(C)c1ccc(N(CC(=O)NCCCSCc2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C23H32N2O3S2/c1-23(2,3)20-11-13-21(14-12-20)25(30(4,27)28)17-22(26)24-15-8-16-29-18-19-9-6-5-7-10-19/h5-7,9-14H,8,15-18H2,1-4H3,(H,24,26)
InChIKeyQDVQSKMFZYWZLT-UHFFFAOYSA-N
MW448.65 g/mol
LogP4.19
Rot. Bonds10

About N-(3-benzylsulfanylpropyl)-2-(4-tert-butyl-N-methylsulfonylanilino)acetamide

N-(3-benzylsulfanylpropyl)-2-(4-tert-butyl-N-methylsulfonylanilino)acetamide (PubChem CID 30253995) has the molecular formula C23H32N2O3S2 and a molecular weight of 448.65 g/mol. Its IUPAC name is N-(3-benzylsulfanylpropyl)-2-(4-tert-butyl-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(3-benzylsulfanylpropyl)-2-(4-tert-butyl-N-methylsulfonylanilino)acetamide
PubChem CID30253995
Molecular FormulaC23H32N2O3S2
Molecular Weight448.65 g/mol
Exact Mass448.19
IUPAC NameN-(3-benzylsulfanylpropyl)-2-(4-tert-butyl-N-methylsulfonylanilino)acetamide
SMILESCC(C)(C)c1ccc(N(CC(=O)NCCCSCc2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C23H32N2O3S2/c1-23(2,3)20-11-13-21(14-12-20)25(30(4,27)28)17-22(26)24-15-8-16-29-18-19-9-6-5-7-10-19/h5-7,9-14H,8,15-18H2,1-4H3,(H,24,26)
InChIKeyQDVQSKMFZYWZLT-UHFFFAOYSA-N
XLogP4.19
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.65
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-benzylsulfanylpropyl)-2-(4-tert-butyl-N-methylsulfonylanilino)acetamide 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

N-(3-benzylsulfanylpropyl)-2-(N-methylsulfonylanilino)acetamide
CID 30217365
N-(3-benzylsulfanylpropyl)-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 30230300
2-(4-tert-butyl-N-methylsulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30253967
2-(4-ethyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30242436
N-(3-benzylsulfanylpropyl)-2-(2-bromo-N-methylsulfonylanilino)acetamide
CID 30223972
N-(3-benzylsulfanylpropyl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 30243383
2-(4-bromo-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219983
N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 43897342
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-(3-benzylsulfanylpropyl)acetamide
CID 30229569
2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30253980
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30219235
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30175211

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanylpropyl)-2-(4-tert-butyl-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-(3-benzylsulfanylpropyl)-2-(4-tert-butyl-N-methylsulfonylanilino)acetamide (CID 30253995) is N-(3-benzylsulfanylpropyl)-2-(4-tert-butyl-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-(3-benzylsulfanylpropyl)-2-(4-tert-butyl-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-(3-benzylsulfanylpropyl)-2-(4-tert-butyl-N-methylsulfonylanilino)acetamide is CC(C)(C)c1ccc(N(CC(=O)NCCCSCc2ccccc2)S(C)(=O)=O)cc1.
What is the InChIKey of N-(3-benzylsulfanylpropyl)-2-(4-tert-butyl-N-methylsulfonylanilino)acetamide?
The InChIKey is QDVQSKMFZYWZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3S2/c1-23(2,3)20-11-13-21(14-12-20)25(30(4,27)28)17-22(26)24-15-8-16-29-18-19-9-6-5-7-10-19/h5-7,9-14H,8,15-18H2,1-4H3,(H,24,26).
What are the key properties of N-(3-benzylsulfanylpropyl)-2-(4-tert-butyl-N-methylsulfonylanilino)acetamide?
N-(3-benzylsulfanylpropyl)-2-(4-tert-butyl-N-methylsulfonylanilino)acetamide has a molecular weight of 448.65 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfanylpropyl)-2-(4-tert-butyl-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 30253995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).