2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide

C24H23ClF2N2O3S2 — CID 43899247

IUPAC2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
SMILESO=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCCSCc1ccc(F)cc1
InChIInChI=1S/C24H23ClF2N2O3S2/c25-22-15-20(11-12-23(22)27)29(34(31,32)21-5-2-1-3-6-21)16-24(30)28-13-4-14-33-17-18-7-9-19(26)10-8-18/h1-3,5-12,15H,4,13-14,16-17H2,(H,28,30)
InChIKeyVLKIWSWQZRRZMI-UHFFFAOYSA-N
MW525.04 g/mol
LogP5.25
Rot. Bonds11

About 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide

2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide (PubChem CID 43899247) has the molecular formula C24H23ClF2N2O3S2 and a molecular weight of 525.04 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
PubChem CID43899247
Molecular FormulaC24H23ClF2N2O3S2
Molecular Weight525.04 g/mol
Exact Mass524.08
IUPAC Name2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
SMILESO=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCCSCc1ccc(F)cc1
InChIInChI=1S/C24H23ClF2N2O3S2/c25-22-15-20(11-12-23(22)27)29(34(31,32)21-5-2-1-3-6-21)16-24(30)28-13-4-14-33-17-18-7-9-19(26)10-8-18/h1-3,5-12,15H,4,13-14,16-17H2,(H,28,30)
InChIKeyVLKIWSWQZRRZMI-UHFFFAOYSA-N
XLogP5.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.04
LogP ≤ 55.25
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

2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43893195
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43897828
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 30207040
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 30176220
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(3-benzylsulfanylpropyl)acetamide
CID 30205045
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30175211
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-(2-benzylsulfanylethyl)acetamide
CID 3729439
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30201358
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-(3-benzylsulfanylpropyl)acetamide
CID 30229569
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43893559
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 43899710
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126195643

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide (CID 43899247) is 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide is O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCCSCc1ccc(F)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is VLKIWSWQZRRZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N2O3S2/c25-22-15-20(11-12-23(22)27)29(34(31,32)21-5-2-1-3-6-21)16-24(30)28-13-4-14-33-17-18-7-9-19(26)10-8-18/h1-3,5-12,15H,4,13-14,16-17H2,(H,28,30).
What are the key properties of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide?
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 525.04 g/mol, XLogP of 5.25, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 43899247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).