N-butyl-2-[(3-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide

C23H27Cl3N2O2S — CID 133258031

IUPACN-butyl-2-[(3-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CSCc1c(Cl)cccc1Cl
InChIInChI=1S/C23H27Cl3N2O2S/c1-3-4-11-27-23(30)16(2)28(13-17-7-5-8-18(24)12-17)22(29)15-31-14-19-20(25)9-6-10-21(19)26/h5-10,12,16H,3-4,11,13-15H2,1-2H3,(H,27,30)
InChIKeyAJVYNCLBYMPMEX-UHFFFAOYSA-N
MW501.91 g/mol
LogP6.21
Rot. Bonds11

About N-butyl-2-[(3-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide

N-butyl-2-[(3-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide (PubChem CID 133258031) has the molecular formula C23H27Cl3N2O2S and a molecular weight of 501.91 g/mol. Its IUPAC name is N-butyl-2-[(3-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[(3-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
PubChem CID133258031
Molecular FormulaC23H27Cl3N2O2S
Molecular Weight501.91 g/mol
Exact Mass500.09
IUPAC NameN-butyl-2-[(3-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CSCc1c(Cl)cccc1Cl
InChIInChI=1S/C23H27Cl3N2O2S/c1-3-4-11-27-23(30)16(2)28(13-17-7-5-8-18(24)12-17)22(29)15-31-14-19-20(25)9-6-10-21(19)26/h5-10,12,16H,3-4,11,13-15H2,1-2H3,(H,27,30)
InChIKeyAJVYNCLBYMPMEX-UHFFFAOYSA-N
XLogP6.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.91
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 133150631
N-butyl-2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 133192107
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132735261
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 133233240
2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 133152092
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132678068
2-[(3-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 133198226
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100551402
2-[(2,6-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132683389
N-butyl-2-[[2-(3-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 132718466
(2S)-N-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100558419
2-[(4-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide
CID 132943838

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(3-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide?
The IUPAC name of N-butyl-2-[(3-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide (CID 133258031) is N-butyl-2-[(3-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[(3-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[(3-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CSCc1c(Cl)cccc1Cl.
What is the InChIKey of N-butyl-2-[(3-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide?
The InChIKey is AJVYNCLBYMPMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl3N2O2S/c1-3-4-11-27-23(30)16(2)28(13-17-7-5-8-18(24)12-17)22(29)15-31-14-19-20(25)9-6-10-21(19)26/h5-10,12,16H,3-4,11,13-15H2,1-2H3,(H,27,30).
What are the key properties of N-butyl-2-[(3-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide?
N-butyl-2-[(3-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide has a molecular weight of 501.91 g/mol, XLogP of 6.21, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(3-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide is sourced from PubChem (CID 133258031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).