N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide

C20H24ClFN2O3S2 — CID 21367262

IUPACN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
SMILESCS(=O)(=O)N(CCCC(=O)NCCSCc1ccccc1Cl)c1ccc(F)cc1
InChIInChI=1S/C20H24ClFN2O3S2/c1-29(26,27)24(18-10-8-17(22)9-11-18)13-4-7-20(25)23-12-14-28-15-16-5-2-3-6-19(16)21/h2-3,5-6,8-11H,4,7,12-15H2,1H3,(H,23,25)
InChIKeyXEHSUWGQROCDPM-UHFFFAOYSA-N
MW459.01 g/mol
LogP4.07
Rot. Bonds11

About N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide

N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide (PubChem CID 21367262) has the molecular formula C20H24ClFN2O3S2 and a molecular weight of 459.01 g/mol. Its IUPAC name is N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
PubChem CID21367262
Molecular FormulaC20H24ClFN2O3S2
Molecular Weight459.01 g/mol
Exact Mass458.09
IUPAC NameN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
SMILESCS(=O)(=O)N(CCCC(=O)NCCSCc1ccccc1Cl)c1ccc(F)cc1
InChIInChI=1S/C20H24ClFN2O3S2/c1-29(26,27)24(18-10-8-17(22)9-11-18)13-4-7-20(25)23-12-14-28-15-16-5-2-3-6-19(16)21/h2-3,5-6,8-11H,4,7,12-15H2,1H3,(H,23,25)
InChIKeyXEHSUWGQROCDPM-UHFFFAOYSA-N
XLogP4.07
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.01
LogP ≤ 54.07
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-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 30221954
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126034211
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
CID 30263412
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 43897340
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 126416394
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100671561
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100707968
(2S)-2-[(2-chlorophenyl)methyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100568501
4-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxyethyl)butanamide
CID 21367556
N-benzyl-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 21368306
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 4221931
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 100537167

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide (CID 21367262) is N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide is CS(=O)(=O)N(CCCC(=O)NCCSCc1ccccc1Cl)c1ccc(F)cc1.
What is the InChIKey of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
The InChIKey is XEHSUWGQROCDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN2O3S2/c1-29(26,27)24(18-10-8-17(22)9-11-18)13-4-7-20(25)23-12-14-28-15-16-5-2-3-6-19(16)21/h2-3,5-6,8-11H,4,7,12-15H2,1H3,(H,23,25).
What are the key properties of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide has a molecular weight of 459.01 g/mol, XLogP of 4.07, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 21367262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).