N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide

C22H29FN2O3S2 — CID 30219454

IUPACN-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
SMILESCC(C)c1ccc(N(CC(=O)NCCCSCc2ccccc2F)S(C)(=O)=O)cc1
InChIInChI=1S/C22H29FN2O3S2/c1-17(2)18-9-11-20(12-10-18)25(30(3,27)28)15-22(26)24-13-6-14-29-16-19-7-4-5-8-21(19)23/h4-5,7-12,17H,6,13-16H2,1-3H3,(H,24,26)
InChIKeyDSHHEAZLHZUEPC-UHFFFAOYSA-N
MW452.62 g/mol
LogP4.15
Rot. Bonds11

About N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide

N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide (PubChem CID 30219454) has the molecular formula C22H29FN2O3S2 and a molecular weight of 452.62 g/mol. Its IUPAC name is N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide.

Molecular Properties

Compound NameN-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
PubChem CID30219454
Molecular FormulaC22H29FN2O3S2
Molecular Weight452.62 g/mol
Exact Mass452.16
IUPAC NameN-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
SMILESCC(C)c1ccc(N(CC(=O)NCCCSCc2ccccc2F)S(C)(=O)=O)cc1
InChIInChI=1S/C22H29FN2O3S2/c1-17(2)18-9-11-20(12-10-18)25(30(3,27)28)15-22(26)24-13-6-14-29-16-19-7-4-5-8-21(19)23/h4-5,7-12,17H,6,13-16H2,1-3H3,(H,24,26)
InChIKeyDSHHEAZLHZUEPC-UHFFFAOYSA-N
XLogP4.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)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

2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 30219675
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 30221954
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 43897340
N-(3-benzylsulfanylpropyl)-2-(N-methylsulfonylanilino)acetamide
CID 30217365
N-[3-(4-methylphenyl)sulfanylpropyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 30219444
N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 30228683
N-[3-(4-fluorophenyl)propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 30219422
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43896104
N-(3-benzylsulfanylpropyl)-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 30230300
N-(3-benzylsulfanylpropyl)-2-(4-tert-butyl-N-methylsulfonylanilino)acetamide
CID 30253995
2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 30272225
2-(3-methyl-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30217871

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide?
The IUPAC name of N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide (CID 30219454) is N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide.
What is the SMILES notation for N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide?
The canonical SMILES for N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide is CC(C)c1ccc(N(CC(=O)NCCCSCc2ccccc2F)S(C)(=O)=O)cc1.
What is the InChIKey of N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide?
The InChIKey is DSHHEAZLHZUEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O3S2/c1-17(2)18-9-11-20(12-10-18)25(30(3,27)28)15-22(26)24-13-6-14-29-16-19-7-4-5-8-21(19)23/h4-5,7-12,17H,6,13-16H2,1-3H3,(H,24,26).
What are the key properties of N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide?
N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide has a molecular weight of 452.62 g/mol, XLogP of 4.15, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide is sourced from PubChem (CID 30219454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).