2-[4-[4-[2-(4-butylanilino)-2-oxoethyl]sulfanylphenyl]sulfanylphenyl]sulfanyl-N-(4-butylphenyl)acetamide

C36H40N2O2S3 — CID 3490839

IUPAC2-[4-[4-[2-(4-butylanilino)-2-oxoethyl]sulfanylphenyl]sulfanylphenyl]sulfanyl-N-(4-butylphenyl)acetamide
SMILESCCCCc1ccc(NC(=O)CSc2ccc(Sc3ccc(SCC(=O)Nc4ccc(CCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H40N2O2S3/c1-3-5-7-27-9-13-29(14-10-27)37-35(39)25-41-31-17-21-33(22-18-31)43-34-23-19-32(20-24-34)42-26-36(40)38-30-15-11-28(12-16-30)8-6-4-2/h9-24H,3-8,25-26H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyCNXDLJIGXFEASC-UHFFFAOYSA-N
MW628.93 g/mol
LogP9.98
Rot. Bonds16

About 2-[4-[4-[2-(4-butylanilino)-2-oxoethyl]sulfanylphenyl]sulfanylphenyl]sulfanyl-N-(4-butylphenyl)acetamide

2-[4-[4-[2-(4-butylanilino)-2-oxoethyl]sulfanylphenyl]sulfanylphenyl]sulfanyl-N-(4-butylphenyl)acetamide (PubChem CID 3490839) has the molecular formula C36H40N2O2S3 and a molecular weight of 628.93 g/mol. Its IUPAC name is 2-[4-[4-[2-(4-butylanilino)-2-oxoethyl]sulfanylphenyl]sulfanylphenyl]sulfanyl-N-(4-butylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[4-[2-(4-butylanilino)-2-oxoethyl]sulfanylphenyl]sulfanylphenyl]sulfanyl-N-(4-butylphenyl)acetamide
PubChem CID3490839
Molecular FormulaC36H40N2O2S3
Molecular Weight628.93 g/mol
Exact Mass628.23
IUPAC Name2-[4-[4-[2-(4-butylanilino)-2-oxoethyl]sulfanylphenyl]sulfanylphenyl]sulfanyl-N-(4-butylphenyl)acetamide
SMILESCCCCc1ccc(NC(=O)CSc2ccc(Sc3ccc(SCC(=O)Nc4ccc(CCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H40N2O2S3/c1-3-5-7-27-9-13-29(14-10-27)37-35(39)25-41-31-17-21-33(22-18-31)43-34-23-19-32(20-24-34)42-26-36(40)38-30-15-11-28(12-16-30)8-6-4-2/h9-24H,3-8,25-26H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyCNXDLJIGXFEASC-UHFFFAOYSA-N
XLogP9.98
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.93
LogP ≤ 59.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-butylphenyl)-2-[4-[(2-hydroxyphenyl)methylamino]phenyl]sulfanylacetamide
CID 3572767
N-(4-butylphenyl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 17257472
2-(2-aminophenyl)sulfanyl-N-(4-butylphenyl)acetamide
CID 3604206
2-[2-(4-butylanilino)-2-oxoethyl]sulfanylacetamide
CID 2228588
N-(4-ethylphenyl)-2-(4-hydroxyphenyl)sulfanylacetamide
CID 47262869
N-(4-butylphenyl)-2-[(5-methyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7267576
N,N'-bis(4-butylphenyl)oxamide
CID 3438016
2-(4-tert-butylphenyl)sulfanyl-N-(4-ethylphenyl)acetamide
CID 3309206
2-(4-aminobutylsulfanyl)-N-(4-butylphenyl)acetamide
CID 82180180
2-[(6-amino-3-pyridinyl)sulfanyl]-N-(4-propylphenyl)acetamide
CID 43301596
N-(4-butylphenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 7575397
N-[4-[5-(4-butylphenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide
CID 70921071

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(4-butylanilino)-2-oxoethyl]sulfanylphenyl]sulfanylphenyl]sulfanyl-N-(4-butylphenyl)acetamide?
The IUPAC name of 2-[4-[4-[2-(4-butylanilino)-2-oxoethyl]sulfanylphenyl]sulfanylphenyl]sulfanyl-N-(4-butylphenyl)acetamide (CID 3490839) is 2-[4-[4-[2-(4-butylanilino)-2-oxoethyl]sulfanylphenyl]sulfanylphenyl]sulfanyl-N-(4-butylphenyl)acetamide.
What is the SMILES notation for 2-[4-[4-[2-(4-butylanilino)-2-oxoethyl]sulfanylphenyl]sulfanylphenyl]sulfanyl-N-(4-butylphenyl)acetamide?
The canonical SMILES for 2-[4-[4-[2-(4-butylanilino)-2-oxoethyl]sulfanylphenyl]sulfanylphenyl]sulfanyl-N-(4-butylphenyl)acetamide is CCCCc1ccc(NC(=O)CSc2ccc(Sc3ccc(SCC(=O)Nc4ccc(CCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[4-[2-(4-butylanilino)-2-oxoethyl]sulfanylphenyl]sulfanylphenyl]sulfanyl-N-(4-butylphenyl)acetamide?
The InChIKey is CNXDLJIGXFEASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O2S3/c1-3-5-7-27-9-13-29(14-10-27)37-35(39)25-41-31-17-21-33(22-18-31)43-34-23-19-32(20-24-34)42-26-36(40)38-30-15-11-28(12-16-30)8-6-4-2/h9-24H,3-8,25-26H2,1-2H3,(H,37,39)(H,38,40).
What are the key properties of 2-[4-[4-[2-(4-butylanilino)-2-oxoethyl]sulfanylphenyl]sulfanylphenyl]sulfanyl-N-(4-butylphenyl)acetamide?
2-[4-[4-[2-(4-butylanilino)-2-oxoethyl]sulfanylphenyl]sulfanylphenyl]sulfanyl-N-(4-butylphenyl)acetamide has a molecular weight of 628.93 g/mol, XLogP of 9.98, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(4-butylanilino)-2-oxoethyl]sulfanylphenyl]sulfanylphenyl]sulfanyl-N-(4-butylphenyl)acetamide is sourced from PubChem (CID 3490839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).