2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C27H28BrClN2O2S — CID 133257281

IUPAC2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C27H28BrClN2O2S/c1-19(2)30-27(33)25(16-20-7-4-3-5-8-20)31(17-21-9-6-10-22(28)15-21)26(32)18-34-24-13-11-23(29)12-14-24/h3-15,19,25H,16-18H2,1-2H3,(H,30,33)
InChIKeyNQEXBZQQXSVHBB-UHFFFAOYSA-N
MW559.96 g/mol
LogP6.36
Rot. Bonds10

About 2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133257281) has the molecular formula C27H28BrClN2O2S and a molecular weight of 559.96 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID133257281
Molecular FormulaC27H28BrClN2O2S
Molecular Weight559.96 g/mol
Exact Mass558.07
IUPAC Name2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C27H28BrClN2O2S/c1-19(2)30-27(33)25(16-20-7-4-3-5-8-20)31(17-21-9-6-10-22(28)15-21)26(32)18-34-24-13-11-23(29)12-14-24/h3-15,19,25H,16-18H2,1-2H3,(H,30,33)
InChIKeyNQEXBZQQXSVHBB-UHFFFAOYSA-N
XLogP6.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.96
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172898
(2R)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100623518
2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172909
2-[benzyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-propan-2-ylbutanamide
CID 132665991
(2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100523148
(2S)-2-[(4-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100523701
(2R)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100517856
(2S)-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide
CID 100700642
(2R)-2-[(3-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100522771
(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100745935
2-[(3-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257392
N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133257594

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133257281) is 2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is NQEXBZQQXSVHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrClN2O2S/c1-19(2)30-27(33)25(16-20-7-4-3-5-8-20)31(17-21-9-6-10-22(28)15-21)26(32)18-34-24-13-11-23(29)12-14-24/h3-15,19,25H,16-18H2,1-2H3,(H,30,33).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 559.96 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133257281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).