2-[[2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide

C24H21ClF2N2O2S — CID 55502195

IUPAC2-[[2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
SMILESCNC(=O)C(NC(=O)CSC(c1ccccc1)c1ccc(Cl)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C24H21ClF2N2O2S/c1-28-24(31)22(17-9-12-19(26)20(27)13-17)29-21(30)14-32-23(15-5-3-2-4-6-15)16-7-10-18(25)11-8-16/h2-13,22-23H,14H2,1H3,(H,28,31)(H,29,30)
InChIKeyCBXBJLINLLPISC-UHFFFAOYSA-N
MW474.96 g/mol
LogP5.04
Rot. Bonds8

About 2-[[2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide

2-[[2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide (PubChem CID 55502195) has the molecular formula C24H21ClF2N2O2S and a molecular weight of 474.96 g/mol. Its IUPAC name is 2-[[2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[[2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
PubChem CID55502195
Molecular FormulaC24H21ClF2N2O2S
Molecular Weight474.96 g/mol
Exact Mass474.10
IUPAC Name2-[[2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
SMILESCNC(=O)C(NC(=O)CSC(c1ccccc1)c1ccc(Cl)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C24H21ClF2N2O2S/c1-28-24(31)22(17-9-12-19(26)20(27)13-17)29-21(30)14-32-23(15-5-3-2-4-6-15)16-7-10-18(25)11-8-16/h2-13,22-23H,14H2,1H3,(H,28,31)(H,29,30)
InChIKeyCBXBJLINLLPISC-UHFFFAOYSA-N
XLogP5.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.96
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[3-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 55483282
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-[2-(methylamino)ethyl]acetamide
CID 119500116
4-chloro-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-fluorobenzamide
CID 78834572
N-[(1R)-1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]benzamide
CID 95402613
(2S)-2-[[2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-N-ethylpropanamide
CID 8751991
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-ethylacetamide
CID 4799568
3-chloro-N-[2-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 134051673
2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
CID 78834542
4-chloro-N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-4-oxobutyl]benzamide
CID 55501712
N-[2-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-methylbenzamide
CID 134051678
2-(3,4-difluorophenyl)-N-methyl-2-[[2-(2-phenylindol-1-yl)acetyl]amino]acetamide
CID 55483076
2-[[2-(benzotriazol-1-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
CID 134051745

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide?
The IUPAC name of 2-[[2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide (CID 55502195) is 2-[[2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide.
What is the SMILES notation for 2-[[2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide?
The canonical SMILES for 2-[[2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide is CNC(=O)C(NC(=O)CSC(c1ccccc1)c1ccc(Cl)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[[2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide?
The InChIKey is CBXBJLINLLPISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N2O2S/c1-28-24(31)22(17-9-12-19(26)20(27)13-17)29-21(30)14-32-23(15-5-3-2-4-6-15)16-7-10-18(25)11-8-16/h2-13,22-23H,14H2,1H3,(H,28,31)(H,29,30).
What are the key properties of 2-[[2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide?
2-[[2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide has a molecular weight of 474.96 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide is sourced from PubChem (CID 55502195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).