2-[4-[3-(4-anilinophenyl)-2-oxopropyl]sulfanylbutylsulfanyl]-N-(4-benzylphenyl)acetamide

C34H36N2O2S2 — CID 159173990

IUPAC2-[4-[3-(4-anilinophenyl)-2-oxopropyl]sulfanylbutylsulfanyl]-N-(4-benzylphenyl)acetamide
SMILESO=C(CSCCCCSCC(=O)Nc1ccc(Cc2ccccc2)cc1)Cc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C34H36N2O2S2/c37-33(24-29-15-17-31(18-16-29)35-30-11-5-2-6-12-30)25-39-21-7-8-22-40-26-34(38)36-32-19-13-28(14-20-32)23-27-9-3-1-4-10-27/h1-6,9-20,35H,7-8,21-26H2,(H,36,38)
InChIKeyKMAVPNDZSUPJJC-UHFFFAOYSA-N
MW568.81 g/mol
LogP8.02
Rot. Bonds16

About 2-[4-[3-(4-anilinophenyl)-2-oxopropyl]sulfanylbutylsulfanyl]-N-(4-benzylphenyl)acetamide

2-[4-[3-(4-anilinophenyl)-2-oxopropyl]sulfanylbutylsulfanyl]-N-(4-benzylphenyl)acetamide (PubChem CID 159173990) has the molecular formula C34H36N2O2S2 and a molecular weight of 568.81 g/mol. Its IUPAC name is 2-[4-[3-(4-anilinophenyl)-2-oxopropyl]sulfanylbutylsulfanyl]-N-(4-benzylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[3-(4-anilinophenyl)-2-oxopropyl]sulfanylbutylsulfanyl]-N-(4-benzylphenyl)acetamide
PubChem CID159173990
Molecular FormulaC34H36N2O2S2
Molecular Weight568.81 g/mol
Exact Mass568.22
IUPAC Name2-[4-[3-(4-anilinophenyl)-2-oxopropyl]sulfanylbutylsulfanyl]-N-(4-benzylphenyl)acetamide
SMILESO=C(CSCCCCSCC(=O)Nc1ccc(Cc2ccccc2)cc1)Cc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C34H36N2O2S2/c37-33(24-29-15-17-31(18-16-29)35-30-11-5-2-6-12-30)25-39-21-7-8-22-40-26-34(38)36-32-19-13-28(14-20-32)23-27-9-3-1-4-10-27/h1-6,9-20,35H,7-8,21-26H2,(H,36,38)
InChIKeyKMAVPNDZSUPJJC-UHFFFAOYSA-N
XLogP8.02
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.81
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[2-(4-anilinoanilino)-2-oxoethyl]sulfanylhexylsulfanyl]-N-(4-anilinophenyl)acetamide
CID 126713457
ethane;2-phenyl-N-[4-[[4-[(2-phenylacetyl)amino]phenyl]methyl]phenyl]acetamide
CID 123587423
2-benzylsulfanyl-N-phenylacetamide
CID 584914
N-[4-[(4-anilinophenyl)methyl]phenyl]-4-benzylaniline
CID 159021817
N-phenyl-2-(2-pyridin-4-ylethylsulfanyl)acetamide
CID 100724139
N-[4-(4-chloroanilino)phenyl]-2-phenylacetamide
CID 112987026
1-[4-[2-oxo-2-[4-(2-oxo-3-phenylpropyl)phenyl]ethyl]phenyl]-3-phenylurea
CID 58506375
N-naphthalen-2-yl-2-[3-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylpropylsulfanyl]acetamide
CID 4994531
1-(4-benzylphenyl)-3-methylurea
CID 145326557
2-[4-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]phenyl]acetic acid
CID 120537754
N-methyl-2-[4-[(2-phenylsulfanylacetyl)amino]phenyl]acetamide
CID 134062919
N-[4-[4-(dimethylamino)anilino]phenyl]-2-phenylacetamide
CID 112988673

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-anilinophenyl)-2-oxopropyl]sulfanylbutylsulfanyl]-N-(4-benzylphenyl)acetamide?
The IUPAC name of 2-[4-[3-(4-anilinophenyl)-2-oxopropyl]sulfanylbutylsulfanyl]-N-(4-benzylphenyl)acetamide (CID 159173990) is 2-[4-[3-(4-anilinophenyl)-2-oxopropyl]sulfanylbutylsulfanyl]-N-(4-benzylphenyl)acetamide.
What is the SMILES notation for 2-[4-[3-(4-anilinophenyl)-2-oxopropyl]sulfanylbutylsulfanyl]-N-(4-benzylphenyl)acetamide?
The canonical SMILES for 2-[4-[3-(4-anilinophenyl)-2-oxopropyl]sulfanylbutylsulfanyl]-N-(4-benzylphenyl)acetamide is O=C(CSCCCCSCC(=O)Nc1ccc(Cc2ccccc2)cc1)Cc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of 2-[4-[3-(4-anilinophenyl)-2-oxopropyl]sulfanylbutylsulfanyl]-N-(4-benzylphenyl)acetamide?
The InChIKey is KMAVPNDZSUPJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O2S2/c37-33(24-29-15-17-31(18-16-29)35-30-11-5-2-6-12-30)25-39-21-7-8-22-40-26-34(38)36-32-19-13-28(14-20-32)23-27-9-3-1-4-10-27/h1-6,9-20,35H,7-8,21-26H2,(H,36,38).
What are the key properties of 2-[4-[3-(4-anilinophenyl)-2-oxopropyl]sulfanylbutylsulfanyl]-N-(4-benzylphenyl)acetamide?
2-[4-[3-(4-anilinophenyl)-2-oxopropyl]sulfanylbutylsulfanyl]-N-(4-benzylphenyl)acetamide has a molecular weight of 568.81 g/mol, XLogP of 8.02, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-anilinophenyl)-2-oxopropyl]sulfanylbutylsulfanyl]-N-(4-benzylphenyl)acetamide is sourced from PubChem (CID 159173990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).