4-chloro-N-[2,2,2-trichloro-1-(5-fluoro-1H-indol-3-yl)ethyl]benzenesulfonamide

C16H11Cl4FN2O2S — CID 139004840

IUPAC4-chloro-N-[2,2,2-trichloro-1-(5-fluoro-1H-indol-3-yl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NC(c1c[nH]c2ccc(F)cc12)C(Cl)(Cl)Cl)c1ccc(Cl)cc1
InChIInChI=1S/C16H11Cl4FN2O2S/c17-9-1-4-11(5-2-9)26(24,25)23-15(16(18,19)20)13-8-22-14-6-3-10(21)7-12(13)14/h1-8,15,22-23H
InChIKeyVKTXNLQKHYWQAG-UHFFFAOYSA-N
MW456.15 g/mol
LogP5.35
Rot. Bonds4

About 4-chloro-N-[2,2,2-trichloro-1-(5-fluoro-1H-indol-3-yl)ethyl]benzenesulfonamide

4-chloro-N-[2,2,2-trichloro-1-(5-fluoro-1H-indol-3-yl)ethyl]benzenesulfonamide (PubChem CID 139004840) has the molecular formula C16H11Cl4FN2O2S and a molecular weight of 456.15 g/mol. Its IUPAC name is 4-chloro-N-[2,2,2-trichloro-1-(5-fluoro-1H-indol-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2,2,2-trichloro-1-(5-fluoro-1H-indol-3-yl)ethyl]benzenesulfonamide
PubChem CID139004840
Molecular FormulaC16H11Cl4FN2O2S
Molecular Weight456.15 g/mol
Exact Mass453.93
IUPAC Name4-chloro-N-[2,2,2-trichloro-1-(5-fluoro-1H-indol-3-yl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NC(c1c[nH]c2ccc(F)cc12)C(Cl)(Cl)Cl)c1ccc(Cl)cc1
InChIInChI=1S/C16H11Cl4FN2O2S/c17-9-1-4-11(5-2-9)26(24,25)23-15(16(18,19)20)13-8-22-14-6-3-10(21)7-12(13)14/h1-8,15,22-23H
InChIKeyVKTXNLQKHYWQAG-UHFFFAOYSA-N
XLogP5.35
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.15
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2,2,2-trichloro-1-(5-fluoro-1H-indol-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2,2,2-trichloro-1-(5-fluoro-1H-indol-3-yl)ethyl]benzenesulfonamide (CID 139004840) is 4-chloro-N-[2,2,2-trichloro-1-(5-fluoro-1H-indol-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2,2,2-trichloro-1-(5-fluoro-1H-indol-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2,2,2-trichloro-1-(5-fluoro-1H-indol-3-yl)ethyl]benzenesulfonamide is O=S(=O)(NC(c1c[nH]c2ccc(F)cc12)C(Cl)(Cl)Cl)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2,2,2-trichloro-1-(5-fluoro-1H-indol-3-yl)ethyl]benzenesulfonamide?
The InChIKey is VKTXNLQKHYWQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl4FN2O2S/c17-9-1-4-11(5-2-9)26(24,25)23-15(16(18,19)20)13-8-22-14-6-3-10(21)7-12(13)14/h1-8,15,22-23H.
What are the key properties of 4-chloro-N-[2,2,2-trichloro-1-(5-fluoro-1H-indol-3-yl)ethyl]benzenesulfonamide?
4-chloro-N-[2,2,2-trichloro-1-(5-fluoro-1H-indol-3-yl)ethyl]benzenesulfonamide has a molecular weight of 456.15 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2,2,2-trichloro-1-(5-fluoro-1H-indol-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 139004840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).