6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide

C26H29N3O2S — CID 69384583

IUPAC6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide
SMILESNc1ccc(SCC(=O)NCCCCCC(=O)Nc2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C26H29N3O2S/c27-22-13-15-24(16-14-22)32-19-26(31)28-17-6-2-5-12-25(30)29-23-11-7-10-21(18-23)20-8-3-1-4-9-20/h1,3-4,7-11,13-16,18H,2,5-6,12,17,19,27H2,(H,28,31)(H,29,30)
InChIKeyMTRPDSDJHJQYTG-UHFFFAOYSA-N
MW447.60 g/mol
LogP5.34
Rot. Bonds11

About 6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide

6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide (PubChem CID 69384583) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is 6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide.

Molecular Properties

Compound Name6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide
PubChem CID69384583
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC Name6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide
SMILESNc1ccc(SCC(=O)NCCCCCC(=O)Nc2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C26H29N3O2S/c27-22-13-15-24(16-14-22)32-19-26(31)28-17-6-2-5-12-25(30)29-23-11-7-10-21(18-23)20-8-3-1-4-9-20/h1,3-4,7-11,13-16,18H,2,5-6,12,17,19,27H2,(H,28,31)(H,29,30)
InChIKeyMTRPDSDJHJQYTG-UHFFFAOYSA-N
XLogP5.34
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-phenylhexanamide
CID 58756911
6-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide
CID 69386598
2-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfinylacetic acid
CID 11952973
CID 58756744
CID 58756744
methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;6-[[2-[(4-methylsulfanylphenyl)methylsulfanyl]acetyl]amino]-N-(3-phenylphenyl)hexanamide
CID 162187442
N-(3-phenylphenyl)-5-(sulfamoylamino)pentanamide
CID 44591286
7-[(2-phenylsulfanylacetyl)amino]heptanoic acid
CID 43240079
S-[2-[(6-anilino-6-oxohexyl)amino]-2-oxoethyl] ethanethioate
CID 11370695
6-[[2-[[4-(hydroxymethyl)phenyl]methoxy]acetyl]amino]-N-(3-phenylphenyl)hexanamide
CID 11952976
6-[[2-(furan-3-ylmethoxy)acetyl]amino]-N-(3-phenylphenyl)hexanamide
CID 11953017
5-[(2-naphthalen-2-ylsulfanylacetyl)amino]pentanoic acid
CID 119235112
2-(4-aminophenyl)sulfanyl-N-(3-propan-2-ylphenyl)acetamide
CID 43298954

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide?
The IUPAC name of 6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide (CID 69384583) is 6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide.
What is the SMILES notation for 6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide?
The canonical SMILES for 6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide is Nc1ccc(SCC(=O)NCCCCCC(=O)Nc2cccc(-c3ccccc3)c2)cc1.
What is the InChIKey of 6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide?
The InChIKey is MTRPDSDJHJQYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c27-22-13-15-24(16-14-22)32-19-26(31)28-17-6-2-5-12-25(30)29-23-11-7-10-21(18-23)20-8-3-1-4-9-20/h1,3-4,7-11,13-16,18H,2,5-6,12,17,19,27H2,(H,28,31)(H,29,30).
What are the key properties of 6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide?
6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide has a molecular weight of 447.60 g/mol, XLogP of 5.34, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide is sourced from PubChem (CID 69384583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).