N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide

C24H29Cl3N2O2S — CID 132729875

IUPACN-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C24H29Cl3N2O2S/c1-3-5-14-28-24(31)22(4-2)29(16-19-20(26)7-6-8-21(19)27)23(30)13-15-32-18-11-9-17(25)10-12-18/h6-12,22H,3-5,13-16H2,1-2H3,(H,28,31)
InChIKeySVWNMEFWRCJYFH-UHFFFAOYSA-N
MW515.93 g/mol
LogP6.85
Rot. Bonds12

About N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide

N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide (PubChem CID 132729875) has the molecular formula C24H29Cl3N2O2S and a molecular weight of 515.93 g/mol. Its IUPAC name is N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide
PubChem CID132729875
Molecular FormulaC24H29Cl3N2O2S
Molecular Weight515.93 g/mol
Exact Mass514.10
IUPAC NameN-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C24H29Cl3N2O2S/c1-3-5-14-28-24(31)22(4-2)29(16-19-20(26)7-6-8-21(19)27)23(30)13-15-32-18-11-9-17(25)10-12-18/h6-12,22H,3-5,13-16H2,1-2H3,(H,28,31)
InChIKeySVWNMEFWRCJYFH-UHFFFAOYSA-N
XLogP6.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.93
LogP ≤ 56.85
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-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
CID 132946122
(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100596752
N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]butanamide
CID 132725520
2-[(2,6-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide
CID 132676981
N-butyl-2-[(2-chlorophenyl)methyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]butanamide
CID 132946123
(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100596535
N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 133207357
N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132724149
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132725944
N-butyl-2-[3-(2-chlorophenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132986806
N-butyl-2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]propanamide
CID 132721724
N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207344

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide?
The IUPAC name of N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide (CID 132729875) is N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide?
The InChIKey is SVWNMEFWRCJYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl3N2O2S/c1-3-5-14-28-24(31)22(4-2)29(16-19-20(26)7-6-8-21(19)27)23(30)13-15-32-18-11-9-17(25)10-12-18/h6-12,22H,3-5,13-16H2,1-2H3,(H,28,31).
What are the key properties of N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide?
N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide has a molecular weight of 515.93 g/mol, XLogP of 6.85, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 132729875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).