(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide

C22H27ClN2O2S — CID 100721086

IUPAC(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN2O2S/c1-16(2)24-22(27)17(3)25(14-13-18-7-5-4-6-8-18)21(26)15-28-20-11-9-19(23)10-12-20/h4-12,16-17H,13-15H2,1-3H3,(H,24,27)/t17-/m1/s1
InChIKeyQNIYUQLCLWROSU-QGZVFWFLSA-N
MW418.99 g/mol
LogP4.42
Rot. Bonds9

About (2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide

(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide (PubChem CID 100721086) has the molecular formula C22H27ClN2O2S and a molecular weight of 418.99 g/mol. Its IUPAC name is (2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
PubChem CID100721086
Molecular FormulaC22H27ClN2O2S
Molecular Weight418.99 g/mol
Exact Mass418.15
IUPAC Name(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN2O2S/c1-16(2)24-22(27)17(3)25(14-13-18-7-5-4-6-8-18)21(26)15-28-20-11-9-19(23)10-12-20/h4-12,16-17H,13-15H2,1-3H3,(H,24,27)/t17-/m1/s1
InChIKeyQNIYUQLCLWROSU-QGZVFWFLSA-N
XLogP4.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.99
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-phenylethyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylpropanamide
CID 132658025
N-butan-2-yl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-(2-phenylethyl)amino]propanamide
CID 132712306
2-[benzyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-propan-2-ylbutanamide
CID 132665991
(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100648150
(2R)-2-[[2-(4-methylphenyl)sulfanylacetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100529840
(2S)-2-[(2-phenylacetyl)-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100721031
2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132719833
(2S)-2-[2-phenylethyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide
CID 100725909
2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132664288
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132670367
N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 100726790
N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 100726781

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide (CID 100721086) is (2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
The InChIKey is QNIYUQLCLWROSU-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27ClN2O2S/c1-16(2)24-22(27)17(3)25(14-13-18-7-5-4-6-8-18)21(26)15-28-20-11-9-19(23)10-12-20/h4-12,16-17H,13-15H2,1-3H3,(H,24,27)/t17-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide has a molecular weight of 418.99 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100721086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).