2-[[4-[1-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indazol-7-yl]oxy]acetic acid

C28H30N4O6S — CID 22025344

IUPAC2-[[4-[1-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indazol-7-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc(C(CC(=O)NCCCCc2ccccc2)NS(=O)(=O)c2ccccc2)c2cn[nH]c12
InChIInChI=1S/C28H30N4O6S/c33-26(29-16-8-7-11-20-9-3-1-4-10-20)17-24(32-39(36,37)21-12-5-2-6-13-21)22-14-15-25(38-19-27(34)35)28-23(22)18-30-31-28/h1-6,9-10,12-15,18,24,32H,7-8,11,16-17,19H2,(H,29,33)(H,30,31)(H,34,35)
InChIKeyJQZNMONSCQCQEO-UHFFFAOYSA-N
MW550.64 g/mol
LogP3.58
Rot. Bonds14

About 2-[[4-[1-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indazol-7-yl]oxy]acetic acid

2-[[4-[1-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indazol-7-yl]oxy]acetic acid (PubChem CID 22025344) has the molecular formula C28H30N4O6S and a molecular weight of 550.64 g/mol. Its IUPAC name is 2-[[4-[1-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indazol-7-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[1-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indazol-7-yl]oxy]acetic acid
PubChem CID22025344
Molecular FormulaC28H30N4O6S
Molecular Weight550.64 g/mol
Exact Mass550.19
IUPAC Name2-[[4-[1-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indazol-7-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc(C(CC(=O)NCCCCc2ccccc2)NS(=O)(=O)c2ccccc2)c2cn[nH]c12
InChIInChI=1S/C28H30N4O6S/c33-26(29-16-8-7-11-20-9-3-1-4-10-20)17-24(32-39(36,37)21-12-5-2-6-13-21)22-14-15-25(38-19-27(34)35)28-23(22)18-30-31-28/h1-6,9-10,12-15,18,24,32H,7-8,11,16-17,19H2,(H,29,33)(H,30,31)(H,34,35)
InChIKeyJQZNMONSCQCQEO-UHFFFAOYSA-N
XLogP3.58
TPSA150.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.64
LogP ≤ 53.58
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-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indol-7-yl]oxy]acetic acid
CID 10099037
2-[2-amino-4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid
CID 21132852
5-[(2S)-2-(benzenesulfonamido)-3-oxo-3-(3-phenylpropylamino)propyl]-2-(carboxymethoxy)benzoic acid
CID 10119675
3-(4-methoxyphenyl)-3-[(4-methoxyphenyl)sulfonylamino]-N-(2-phenylethyl)propanamide
CID 3618581
1-(4-phenylbutyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
CID 13011931
(2S)-2-(benzenesulfonamido)-N-(2-phenylethyl)propanamide
CID 41330945
ethyl 3-(benzenesulfonamido)-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoate
CID 22465006
2-[4-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2,3-dihydro-1H-tetrazol-5-yl)phenoxy]acetic acid
CID 59897155
[(2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-(4-phenylbutylamino)butanoyl] (2S)-pyrrolidine-2-carboxylate
CID 90824450
N-[2-(benzenesulfonamido)ethyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 86922039
2-[4-[2-(benzenesulfonamido)propyl]-2-methoxyphenoxy]acetic acid
CID 14579454
2-[4-[[(2S)-butan-2-yl]sulfamoyl]phenoxy]-N-(2-phenylethyl)acetamide
CID 7320182

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indazol-7-yl]oxy]acetic acid?
The IUPAC name of 2-[[4-[1-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indazol-7-yl]oxy]acetic acid (CID 22025344) is 2-[[4-[1-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indazol-7-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[4-[1-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indazol-7-yl]oxy]acetic acid?
The canonical SMILES for 2-[[4-[1-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indazol-7-yl]oxy]acetic acid is O=C(O)COc1ccc(C(CC(=O)NCCCCc2ccccc2)NS(=O)(=O)c2ccccc2)c2cn[nH]c12.
What is the InChIKey of 2-[[4-[1-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indazol-7-yl]oxy]acetic acid?
The InChIKey is JQZNMONSCQCQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O6S/c33-26(29-16-8-7-11-20-9-3-1-4-10-20)17-24(32-39(36,37)21-12-5-2-6-13-21)22-14-15-25(38-19-27(34)35)28-23(22)18-30-31-28/h1-6,9-10,12-15,18,24,32H,7-8,11,16-17,19H2,(H,29,33)(H,30,31)(H,34,35).
What are the key properties of 2-[[4-[1-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indazol-7-yl]oxy]acetic acid?
2-[[4-[1-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indazol-7-yl]oxy]acetic acid has a molecular weight of 550.64 g/mol, XLogP of 3.58, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-1H-indazol-7-yl]oxy]acetic acid is sourced from PubChem (CID 22025344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).