(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C22H26ClFN2O2S — CID 100719287

IUPAC(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C22H26ClFN2O2S/c1-15(2)12-25-22(28)16(3)26(13-17-6-4-5-7-20(17)24)21(27)14-29-19-10-8-18(23)9-11-19/h4-11,15-16H,12-14H2,1-3H3,(H,25,28)/t16-/m0/s1
InChIKeyFMEIDEYUUCVUTK-INIZCTEOSA-N
MW436.98 g/mol
LogP4.76
Rot. Bonds9

About (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100719287) has the molecular formula C22H26ClFN2O2S and a molecular weight of 436.98 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID100719287
Molecular FormulaC22H26ClFN2O2S
Molecular Weight436.98 g/mol
Exact Mass436.14
IUPAC Name(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C22H26ClFN2O2S/c1-15(2)12-25-22(28)16(3)26(13-17-6-4-5-7-20(17)24)21(27)14-29-19-10-8-18(23)9-11-19/h4-11,15-16H,12-14H2,1-3H3,(H,25,28)/t16-/m0/s1
InChIKeyFMEIDEYUUCVUTK-INIZCTEOSA-N
XLogP4.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.98
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-fluorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)propanamide
CID 100719250
(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100719447
2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide
CID 132712296
2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)propanamide
CID 132721684
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132617393
(2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100724526
(2S)-N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100642358
(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100648150
(2R)-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100719359
(2S)-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100724966
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132667059
2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132713835

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 100719287) is (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is FMEIDEYUUCVUTK-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26ClFN2O2S/c1-15(2)12-25-22(28)16(3)26(13-17-6-4-5-7-20(17)24)21(27)14-29-19-10-8-18(23)9-11-19/h4-11,15-16H,12-14H2,1-3H3,(H,25,28)/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 436.98 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100719287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).