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

C28H29Cl3N2O2S — CID 133207344

IUPACN-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C28H29Cl3N2O2S/c1-2-3-16-32-28(35)26(17-20-8-5-4-6-9-20)33(18-23-24(30)10-7-11-25(23)31)27(34)19-36-22-14-12-21(29)13-15-22/h4-15,26H,2-3,16-19H2,1H3,(H,32,35)
InChIKeyPTOOYQSOJYWTQO-UHFFFAOYSA-N
MW563.98 g/mol
LogP7.30
Rot. Bonds12

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

N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133207344) has the molecular formula C28H29Cl3N2O2S and a molecular weight of 563.98 g/mol. Its IUPAC name is N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133207344
Molecular FormulaC28H29Cl3N2O2S
Molecular Weight563.98 g/mol
Exact Mass562.10
IUPAC NameN-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C28H29Cl3N2O2S/c1-2-3-16-32-28(35)26(17-20-8-5-4-6-9-20)33(18-23-24(30)10-7-11-25(23)31)27(34)19-36-22-14-12-21(29)13-15-22/h4-15,26H,2-3,16-19H2,1H3,(H,32,35)
InChIKeyPTOOYQSOJYWTQO-UHFFFAOYSA-N
XLogP7.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.98
LogP ≤ 57.30
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

(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide
CID 100697892
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 100616924
N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207351
(2S)-N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100642358
N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 133207357
2-[(2-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propylpropanamide
CID 132621402
2-[(2-benzylsulfanylacetyl)-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133207345
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 100641892
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100697862
N-butyl-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207349
(2S)-N-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100706250
N-butyl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133204493

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide (CID 133207344) is N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is PTOOYQSOJYWTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl3N2O2S/c1-2-3-16-32-28(35)26(17-20-8-5-4-6-9-20)33(18-23-24(30)10-7-11-25(23)31)27(34)19-36-22-14-12-21(29)13-15-22/h4-15,26H,2-3,16-19H2,1H3,(H,32,35).
What are the key properties of N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 563.98 g/mol, XLogP of 7.30, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133207344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).