2-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfinylacetic acid

C22H26N2O5S — CID 11952973

IUPAC2-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfinylacetic acid
SMILESO=C(O)CS(=O)CC(=O)NCCCCCC(=O)Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H26N2O5S/c25-20(12-5-2-6-13-23-21(26)15-30(29)16-22(27)28)24-19-11-7-10-18(14-19)17-8-3-1-4-9-17/h1,3-4,7-11,14H,2,5-6,12-13,15-16H2,(H,23,26)(H,24,25)(H,27,28)
InChIKeyHFGOGGUUXGJULF-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.80
Rot. Bonds12

About 2-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfinylacetic acid

2-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfinylacetic acid (PubChem CID 11952973) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfinylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfinylacetic acid
PubChem CID11952973
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name2-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfinylacetic acid
SMILESO=C(O)CS(=O)CC(=O)NCCCCCC(=O)Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H26N2O5S/c25-20(12-5-2-6-13-23-21(26)15-30(29)16-22(27)28)24-19-11-7-10-18(14-19)17-8-3-1-4-9-17/h1,3-4,7-11,14H,2,5-6,12-13,15-16H2,(H,23,26)(H,24,25)(H,27,28)
InChIKeyHFGOGGUUXGJULF-UHFFFAOYSA-N
XLogP2.80
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfinylacetic acid with MolForge

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Related Compounds

6-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide
CID 69386598
CID 58756744
CID 58756744
6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide
CID 69384583
6-[[2-[[4-(hydroxymethyl)phenyl]methoxy]acetyl]amino]-N-(3-phenylphenyl)hexanamide
CID 11952976
N-(3-phenylphenyl)-5-(sulfamoylamino)pentanamide
CID 44591286
6-[[2-(furan-3-ylmethoxy)acetyl]amino]-N-(3-phenylphenyl)hexanamide
CID 11953017
N-phenyl-5-[(2-sulfanylacetyl)amino]pentanamide
CID 11623126
8-oxo-8-(4-phenylanilino)octanoic acid
CID 23092302
11-anilino-11-oxoundecanoic acid
CID 150341840
44-anilino-44-oxotetratetracontanoic acid
CID 152661091
N,N'-bis[3-[(2-phenylacetyl)amino]phenyl]nonanediamide
CID 17235933
N-[6-oxo-6-[3-(6-oxo-1H-pyridazin-3-yl)anilino]hexyl]benzamide
CID 108747772

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfinylacetic acid?
The IUPAC name of 2-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfinylacetic acid (CID 11952973) is 2-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfinylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfinylacetic acid?
The canonical SMILES for 2-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfinylacetic acid is O=C(O)CS(=O)CC(=O)NCCCCCC(=O)Nc1cccc(-c2ccccc2)c1.
What is the InChIKey of 2-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfinylacetic acid?
The InChIKey is HFGOGGUUXGJULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c25-20(12-5-2-6-13-23-21(26)15-30(29)16-22(27)28)24-19-11-7-10-18(14-19)17-8-3-1-4-9-17/h1,3-4,7-11,14H,2,5-6,12-13,15-16H2,(H,23,26)(H,24,25)(H,27,28).
What are the key properties of 2-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfinylacetic acid?
2-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfinylacetic acid has a molecular weight of 430.53 g/mol, XLogP of 2.80, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfinylacetic acid is sourced from PubChem (CID 11952973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).