2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide

C23H21ClFN3O5S2 — CID 17312899

IUPAC2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
SMILESO=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCCSCc1c(F)cccc1Cl
InChIInChI=1S/C23H21ClFN3O5S2/c24-21-7-4-8-22(25)20(21)16-34-14-13-26-23(29)15-27(17-9-11-18(12-10-17)28(30)31)35(32,33)19-5-2-1-3-6-19/h1-12H,13-16H2,(H,26,29)
InChIKeyXPDMGNAPVWGEPK-UHFFFAOYSA-N
MW538.02 g/mol
LogP4.63
Rot. Bonds11

About 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide

2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 17312899) has the molecular formula C23H21ClFN3O5S2 and a molecular weight of 538.02 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
PubChem CID17312899
Molecular FormulaC23H21ClFN3O5S2
Molecular Weight538.02 g/mol
Exact Mass537.06
IUPAC Name2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
SMILESO=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCCSCc1c(F)cccc1Cl
InChIInChI=1S/C23H21ClFN3O5S2/c24-21-7-4-8-22(25)20(21)16-34-14-13-26-23(29)15-27(17-9-11-18(12-10-17)28(30)31)35(32,33)19-5-2-1-3-6-19/h1-12H,13-16H2,(H,26,29)
InChIKeyXPDMGNAPVWGEPK-UHFFFAOYSA-N
XLogP4.63
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.02
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 126035184
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 126187588
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 126033153
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 126034297
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126035121
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 3624288
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126034633
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126032027
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126031675
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126031649
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-(2-benzylsulfanylethyl)acetamide
CID 3729439
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide
CID 126175196

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide (CID 17312899) is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide is O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCCSCc1c(F)cccc1Cl.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is XPDMGNAPVWGEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O5S2/c24-21-7-4-8-22(25)20(21)16-34-14-13-26-23(29)15-27(17-9-11-18(12-10-17)28(30)31)35(32,33)19-5-2-1-3-6-19/h1-12H,13-16H2,(H,26,29).
What are the key properties of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide?
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 538.02 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 17312899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).