N-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide

Name: N-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₃H₂₁FN₂O₄S — CID 22781220

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACN-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide

SMILESCOc1cc(NC(=O)CSc2ccc(NC(=O)c3ccc(F)cc3)cc2)cc(OC)c1

InChIInChI=1S/C23H21FN2O4S/c1-29-19-11-18(12-20(13-19)30-2)25-22(27)14-31-21-9-7-17(8-10-21)26-23(28)15-3-5-16(24)6-4-15/h3-13H,14H2,1-2H3,(H,25,27)(H,26,28)

InChIKeyKJMSMMDIPUSIKP-UHFFFAOYSA-N

MW440.50 g/mol

LogP4.83

Rot. Bonds8

About N-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide

N-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide (PubChem CID 22781220) has the molecular formula C₂₃H₂₁FN₂O₄S and a molecular weight of 440.50 g/mol. Its IUPAC name is N-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide.

Molecular Properties

Compound Name	N-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
PubChem CID	22781220
Molecular Formula	C₂₃H₂₁FN₂O₄S
Molecular Weight	440.50 g/mol
Exact Mass	440.12
IUPAC Name	N-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
SMILES	COc1cc(NC(=O)CSc2ccc(NC(=O)c3ccc(F)cc3)cc2)cc(OC)c1
InChI	InChI=1S/C23H21FN2O4S/c1-29-19-11-18(12-20(13-19)30-2)25-22(27)14-31-21-9-7-17(8-10-21)26-23(28)15-3-5-16(24)6-4-15/h3-13H,14H2,1-2H3,(H,25,27)(H,26,28)
InChIKey	KJMSMMDIPUSIKP-UHFFFAOYSA-N
XLogP	4.83
TPSA	76.66 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.50
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide?

The IUPAC name of N-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide (CID 22781220) is N-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide.

What is the SMILES notation for N-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide?

The canonical SMILES for N-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide is COc1cc(NC(=O)CSc2ccc(NC(=O)c3ccc(F)cc3)cc2)cc(OC)c1.

What is the InChIKey of N-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide?

The InChIKey is KJMSMMDIPUSIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4S/c1-29-19-11-18(12-20(13-19)30-2)25-22(27)14-31-21-9-7-17(8-10-21)26-23(28)15-3-5-16(24)6-4-15/h3-13H,14H2,1-2H3,(H,25,27)(H,26,28).

What are the key properties of N-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide?

N-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide has a molecular weight of 440.50 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide is sourced from PubChem (CID 22781220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 22781220 — identifiers, structure, computed properties (public domain)

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