(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propan-2-ylpropanamide

C22H26Cl2N2O2S — CID 100698419

IUPAC(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(SCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)cc1
InChIInChI=1S/C22H26Cl2N2O2S/c1-14(2)25-22(28)16(4)26(12-17-7-10-19(23)20(24)11-17)21(27)13-29-18-8-5-15(3)6-9-18/h5-11,14,16H,12-13H2,1-4H3,(H,25,28)/t16-/m0/s1
InChIKeyJJJGFWDNIZUXDX-INIZCTEOSA-N
MW453.44 g/mol
LogP5.34
Rot. Bonds8

About (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100698419) has the molecular formula C22H26Cl2N2O2S and a molecular weight of 453.44 g/mol. Its IUPAC name is (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propan-2-ylpropanamide
PubChem CID100698419
Molecular FormulaC22H26Cl2N2O2S
Molecular Weight453.44 g/mol
Exact Mass452.11
IUPAC Name(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(SCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)cc1
InChIInChI=1S/C22H26Cl2N2O2S/c1-14(2)25-22(28)16(4)26(12-17-7-10-19(23)20(24)11-17)21(27)13-29-18-8-5-15(3)6-9-18/h5-11,14,16H,12-13H2,1-4H3,(H,25,28)/t16-/m0/s1
InChIKeyJJJGFWDNIZUXDX-INIZCTEOSA-N
XLogP5.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.44
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide
CID 100702370
(2S)-2-[(4-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylpropanamide
CID 100663170
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 100698564
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]propanamide
CID 100584193
2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-ethylbutanamide
CID 132675320
2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 132670461
N-butan-2-yl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132725448
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 132725554
(2R)-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100698581
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 100703510
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 100576077
2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylbutanamide
CID 132725429

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propan-2-ylpropanamide (CID 100698419) is (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propan-2-ylpropanamide is Cc1ccc(SCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)cc1.
What is the InChIKey of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is JJJGFWDNIZUXDX-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26Cl2N2O2S/c1-14(2)25-22(28)16(4)26(12-17-7-10-19(23)20(24)11-17)21(27)13-29-18-8-5-15(3)6-9-18/h5-11,14,16H,12-13H2,1-4H3,(H,25,28)/t16-/m0/s1.
What are the key properties of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propan-2-ylpropanamide?
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 453.44 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100698419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).