3-acetamido-N-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbenzamide

C22H17Cl2FN2O2S — CID 3402021

IUPAC3-acetamido-N-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbenzamide
SMILESCC(=O)Nc1cc(C(=O)NCc2ccc(F)cc2Cl)ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C22H17Cl2FN2O2S/c1-13(28)27-20-10-14(3-9-21(20)30-18-7-4-16(23)5-8-18)22(29)26-12-15-2-6-17(25)11-19(15)24/h2-11H,12H2,1H3,(H,26,29)(H,27,28)
InChIKeyLSZWZWSFNHCMFS-UHFFFAOYSA-N
MW463.36 g/mol
LogP6.17
Rot. Bonds6

About 3-acetamido-N-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbenzamide

3-acetamido-N-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbenzamide (PubChem CID 3402021) has the molecular formula C22H17Cl2FN2O2S and a molecular weight of 463.36 g/mol. Its IUPAC name is 3-acetamido-N-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbenzamide.

Molecular Properties

Compound Name3-acetamido-N-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbenzamide
PubChem CID3402021
Molecular FormulaC22H17Cl2FN2O2S
Molecular Weight463.36 g/mol
Exact Mass462.04
IUPAC Name3-acetamido-N-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbenzamide
SMILESCC(=O)Nc1cc(C(=O)NCc2ccc(F)cc2Cl)ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C22H17Cl2FN2O2S/c1-13(28)27-20-10-14(3-9-21(20)30-18-7-4-16(23)5-8-18)22(29)26-12-15-2-6-17(25)11-19(15)24/h2-11H,12H2,1H3,(H,26,29)(H,27,28)
InChIKeyLSZWZWSFNHCMFS-UHFFFAOYSA-N
XLogP6.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.36
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-acetamido-N-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dibenzo[b,f][1,4]thiazepine-8-carboxamide, N-butyl-11-(3-chloro-4-fluorophenyl)-
CID 42596959
Dibenzothiazepine, 12g
CID 42617996
N-(5-chloro-2-(2-((dimethylamino)methyl)phenylthio)phenyl)-4-fluorobenzamide
CID 44580186
N-[4-(2-chlorophenyl)sulfanylphenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 47080184
N-(4-chlorophenyl)-4-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 5082268
4-[(2-Chloro-6-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 3369827
10-ethyl-N~8~-(4-fluorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 16007820
N-[(4-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383411
N-[(3-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383413
(11S)-N-[(4-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383420
(11S)-5-ethyl-N-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383430
N-[(4-fluorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383433

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbenzamide?
The IUPAC name of 3-acetamido-N-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbenzamide (CID 3402021) is 3-acetamido-N-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbenzamide.
What is the SMILES notation for 3-acetamido-N-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbenzamide?
The canonical SMILES for 3-acetamido-N-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbenzamide is CC(=O)Nc1cc(C(=O)NCc2ccc(F)cc2Cl)ccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 3-acetamido-N-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbenzamide?
The InChIKey is LSZWZWSFNHCMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2FN2O2S/c1-13(28)27-20-10-14(3-9-21(20)30-18-7-4-16(23)5-8-18)22(29)26-12-15-2-6-17(25)11-19(15)24/h2-11H,12H2,1H3,(H,26,29)(H,27,28).
What are the key properties of 3-acetamido-N-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbenzamide?
3-acetamido-N-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbenzamide has a molecular weight of 463.36 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbenzamide is sourced from PubChem (CID 3402021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).