2-[6-[2-(4-anilinoanilino)-2-oxoethyl]sulfanylhexylsulfanyl]-N-(4-anilinophenyl)acetamide

C34H38N4O2S2 — CID 126713457

IUPAC2-[6-[2-(4-anilinoanilino)-2-oxoethyl]sulfanylhexylsulfanyl]-N-(4-anilinophenyl)acetamide
SMILESO=C(CSCCCCCCSCC(=O)Nc1ccc(Nc2ccccc2)cc1)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C34H38N4O2S2/c39-33(37-31-19-15-29(16-20-31)35-27-11-5-3-6-12-27)25-41-23-9-1-2-10-24-42-26-34(40)38-32-21-17-30(18-22-32)36-28-13-7-4-8-14-28/h3-8,11-22,35-36H,1-2,9-10,23-26H2,(H,37,39)(H,38,40)
InChIKeyQOAWVTYNQDYBPI-UHFFFAOYSA-N
MW598.84 g/mol
LogP8.78
Rot. Bonds17

About 2-[6-[2-(4-anilinoanilino)-2-oxoethyl]sulfanylhexylsulfanyl]-N-(4-anilinophenyl)acetamide

2-[6-[2-(4-anilinoanilino)-2-oxoethyl]sulfanylhexylsulfanyl]-N-(4-anilinophenyl)acetamide (PubChem CID 126713457) has the molecular formula C34H38N4O2S2 and a molecular weight of 598.84 g/mol. Its IUPAC name is 2-[6-[2-(4-anilinoanilino)-2-oxoethyl]sulfanylhexylsulfanyl]-N-(4-anilinophenyl)acetamide.

Molecular Properties

Compound Name2-[6-[2-(4-anilinoanilino)-2-oxoethyl]sulfanylhexylsulfanyl]-N-(4-anilinophenyl)acetamide
PubChem CID126713457
Molecular FormulaC34H38N4O2S2
Molecular Weight598.84 g/mol
Exact Mass598.24
IUPAC Name2-[6-[2-(4-anilinoanilino)-2-oxoethyl]sulfanylhexylsulfanyl]-N-(4-anilinophenyl)acetamide
SMILESO=C(CSCCCCCCSCC(=O)Nc1ccc(Nc2ccccc2)cc1)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C34H38N4O2S2/c39-33(37-31-19-15-29(16-20-31)35-27-11-5-3-6-12-27)25-41-23-9-1-2-10-24-42-26-34(40)38-32-21-17-30(18-22-32)36-28-13-7-4-8-14-28/h3-8,11-22,35-36H,1-2,9-10,23-26H2,(H,37,39)(H,38,40)
InChIKeyQOAWVTYNQDYBPI-UHFFFAOYSA-N
XLogP8.78
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.84
LogP ≤ 58.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-(4-anilinophenyl)-2-oxopropyl]sulfanylbutylsulfanyl]-N-(4-benzylphenyl)acetamide
CID 159173990
N-naphthalen-2-yl-2-[3-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylpropylsulfanyl]acetamide
CID 4994531
N-(4-fluorophenyl)-2-(3-phenoxypropylsulfanyl)acetamide
CID 7731614
2-(2-anilino-2-oxoethyl)sulfanylacetate
CID 5216476
2-benzylsulfanyl-N-phenylacetamide
CID 584914
N-phenyl-2-(2-pyridin-4-ylethylsulfanyl)acetamide
CID 100724139
4-[[2-(3-aminopropylsulfanyl)acetyl]amino]benzoic acid
CID 82180051
2-phenacylsulfanyl-N-phenylacetamide
CID 569693
7-amino-N-(4-anilinophenyl)heptanamide
CID 119676142
N-(4-anilinophenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 1244966
2-[2-(azepan-1-yl)ethylsulfanyl]-N-phenylacetamide
CID 134064612
4-(4-anilinoanilino)-4-oxobutanoic acid
CID 3582838

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(4-anilinoanilino)-2-oxoethyl]sulfanylhexylsulfanyl]-N-(4-anilinophenyl)acetamide?
The IUPAC name of 2-[6-[2-(4-anilinoanilino)-2-oxoethyl]sulfanylhexylsulfanyl]-N-(4-anilinophenyl)acetamide (CID 126713457) is 2-[6-[2-(4-anilinoanilino)-2-oxoethyl]sulfanylhexylsulfanyl]-N-(4-anilinophenyl)acetamide.
What is the SMILES notation for 2-[6-[2-(4-anilinoanilino)-2-oxoethyl]sulfanylhexylsulfanyl]-N-(4-anilinophenyl)acetamide?
The canonical SMILES for 2-[6-[2-(4-anilinoanilino)-2-oxoethyl]sulfanylhexylsulfanyl]-N-(4-anilinophenyl)acetamide is O=C(CSCCCCCCSCC(=O)Nc1ccc(Nc2ccccc2)cc1)Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of 2-[6-[2-(4-anilinoanilino)-2-oxoethyl]sulfanylhexylsulfanyl]-N-(4-anilinophenyl)acetamide?
The InChIKey is QOAWVTYNQDYBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O2S2/c39-33(37-31-19-15-29(16-20-31)35-27-11-5-3-6-12-27)25-41-23-9-1-2-10-24-42-26-34(40)38-32-21-17-30(18-22-32)36-28-13-7-4-8-14-28/h3-8,11-22,35-36H,1-2,9-10,23-26H2,(H,37,39)(H,38,40).
What are the key properties of 2-[6-[2-(4-anilinoanilino)-2-oxoethyl]sulfanylhexylsulfanyl]-N-(4-anilinophenyl)acetamide?
2-[6-[2-(4-anilinoanilino)-2-oxoethyl]sulfanylhexylsulfanyl]-N-(4-anilinophenyl)acetamide has a molecular weight of 598.84 g/mol, XLogP of 8.78, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(4-anilinoanilino)-2-oxoethyl]sulfanylhexylsulfanyl]-N-(4-anilinophenyl)acetamide is sourced from PubChem (CID 126713457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).