N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide

C21H26ClFN2O4S2 — CID 100671561

IUPACN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1cccc(N(CCCC(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)c1
InChIInChI=1S/C21H26ClFN2O4S2/c1-29-17-7-3-6-16(14-17)25(31(2,27)28)12-5-10-21(26)24-11-13-30-15-18-19(22)8-4-9-20(18)23/h3-4,6-9,14H,5,10-13,15H2,1-2H3,(H,24,26)
InChIKeyLVIHLINEDVDRPG-UHFFFAOYSA-N
MW489.03 g/mol
LogP4.08
Rot. Bonds12

About N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide

N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 100671561) has the molecular formula C21H26ClFN2O4S2 and a molecular weight of 489.03 g/mol. Its IUPAC name is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
PubChem CID100671561
Molecular FormulaC21H26ClFN2O4S2
Molecular Weight489.03 g/mol
Exact Mass488.10
IUPAC NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1cccc(N(CCCC(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)c1
InChIInChI=1S/C21H26ClFN2O4S2/c1-29-17-7-3-6-16(14-17)25(31(2,27)28)12-5-10-21(26)24-11-13-30-15-18-19(22)8-4-9-20(18)23/h3-4,6-9,14H,5,10-13,15H2,1-2H3,(H,24,26)
InChIKeyLVIHLINEDVDRPG-UHFFFAOYSA-N
XLogP4.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.03
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(3-methoxy-N-methylsulfonylanilino)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

N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100707968
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 126035068
N-(2,6-difluorophenyl)-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100745930
N-[(4-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 53288234
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 21367262
N-[2-(3-methoxy-N-methylsulfonylanilino)ethyl]pentanamide
CID 113070417
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 30398881
4-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(3-methoxyphenoxy)ethyl]butanamide
CID 100500128
3-(3-methoxy-N-methylsulfonylanilino)-N-prop-2-enylpropanamide
CID 113144562
4-(3-methoxy-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53288264
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide
CID 126033516
2-(4-fluorophenyl)-N-[2-(3-methoxy-N-methylsulfonylanilino)ethyl]acetamide
CID 113070438

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide (CID 100671561) is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide is COc1cccc(N(CCCC(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)c1.
What is the InChIKey of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is LVIHLINEDVDRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN2O4S2/c1-29-17-7-3-6-16(14-17)25(31(2,27)28)12-5-10-21(26)24-11-13-30-15-18-19(22)8-4-9-20(18)23/h3-4,6-9,14H,5,10-13,15H2,1-2H3,(H,24,26).
What are the key properties of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide?
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 489.03 g/mol, XLogP of 4.08, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100671561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).