2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide

C23H28BrClN2O2S — CID 132728798

IUPAC2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C23H28BrClN2O2S/c1-4-16(2)26-23(29)17(3)27(13-18-7-11-21(25)12-8-18)22(28)15-30-14-19-5-9-20(24)10-6-19/h5-12,16-17H,4,13-15H2,1-3H3,(H,26,29)
InChIKeyAFMIPGHOQCJCHJ-UHFFFAOYSA-N
MW511.91 g/mol
LogP5.67
Rot. Bonds10

About 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide

2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide (PubChem CID 132728798) has the molecular formula C23H28BrClN2O2S and a molecular weight of 511.91 g/mol. Its IUPAC name is 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
PubChem CID132728798
Molecular FormulaC23H28BrClN2O2S
Molecular Weight511.91 g/mol
Exact Mass510.07
IUPAC Name2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C23H28BrClN2O2S/c1-4-16(2)26-23(29)17(3)27(13-18-7-11-21(25)12-8-18)22(28)15-30-14-19-5-9-20(24)10-6-19/h5-12,16-17H,4,13-15H2,1-3H3,(H,26,29)
InChIKeyAFMIPGHOQCJCHJ-UHFFFAOYSA-N
XLogP5.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.91
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-benzylsulfanylacetyl)-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132712284
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100565034
(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100610445
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100566268
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100559267
(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100533462
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 100576405
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100524956
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100663967
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100600497
(2R)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100600476
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]propanamide
CID 100558998

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide?
The IUPAC name of 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide (CID 132728798) is 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide?
The canonical SMILES for 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Br)cc1.
What is the InChIKey of 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide?
The InChIKey is AFMIPGHOQCJCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrClN2O2S/c1-4-16(2)26-23(29)17(3)27(13-18-7-11-21(25)12-8-18)22(28)15-30-14-19-5-9-20(24)10-6-19/h5-12,16-17H,4,13-15H2,1-3H3,(H,26,29).
What are the key properties of 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide?
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide has a molecular weight of 511.91 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 132728798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).