4-[4-[3-(ethyliminocarbamoylamino)phenoxy]phenyl]sulfonyl-3-phenylbutanoic acid

C25H25N3O6S — CID 70008677

IUPAC4-[4-[3-(ethyliminocarbamoylamino)phenoxy]phenyl]sulfonyl-3-phenylbutanoic acid
SMILESCC/N=N/C(=O)Nc1cccc(Oc2ccc(S(=O)(=O)CC(CC(=O)O)c3ccccc3)cc2)c1
InChIInChI=1S/C25H25N3O6S/c1-2-26-28-25(31)27-20-9-6-10-22(16-20)34-21-11-13-23(14-12-21)35(32,33)17-19(15-24(29)30)18-7-4-3-5-8-18/h3-14,16,19H,2,15,17H2,1H3,(H,27,31)(H,29,30)/b28-26+
InChIKeyZCJFKFJCYCZVSC-BYCLXTJYSA-N
MW495.56 g/mol
LogP5.52
Rot. Bonds10

About 4-[4-[3-(ethyliminocarbamoylamino)phenoxy]phenyl]sulfonyl-3-phenylbutanoic acid

4-[4-[3-(ethyliminocarbamoylamino)phenoxy]phenyl]sulfonyl-3-phenylbutanoic acid (PubChem CID 70008677) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is 4-[4-[3-(ethyliminocarbamoylamino)phenoxy]phenyl]sulfonyl-3-phenylbutanoic acid.

Molecular Properties

Compound Name4-[4-[3-(ethyliminocarbamoylamino)phenoxy]phenyl]sulfonyl-3-phenylbutanoic acid
PubChem CID70008677
Molecular FormulaC25H25N3O6S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Name4-[4-[3-(ethyliminocarbamoylamino)phenoxy]phenyl]sulfonyl-3-phenylbutanoic acid
SMILESCC/N=N/C(=O)Nc1cccc(Oc2ccc(S(=O)(=O)CC(CC(=O)O)c3ccccc3)cc2)c1
InChIInChI=1S/C25H25N3O6S/c1-2-26-28-25(31)27-20-9-6-10-22(16-20)34-21-11-13-23(14-12-21)35(32,33)17-19(15-24(29)30)18-7-4-3-5-8-18/h3-14,16,19H,2,15,17H2,1H3,(H,27,31)(H,29,30)/b28-26+
InChIKeyZCJFKFJCYCZVSC-BYCLXTJYSA-N
XLogP5.52
TPSA134.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-naphthalen-2-ylsulfonyl-3-phenylbutanoic acid
CID 124637863
3-phenyl-4-[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylbutanoic acid
CID 22092968
2-methyl-N-(3-phenoxyphenyl)butanamide
CID 53364670
4-[4-[[3-[(3,5-dimethyl-1,3-thiazolidin-2-yl)amino]phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid
CID 142264938
3-(4-phenoxyphenyl)pentanedioic acid
CID 170564926
N-[(2R)-1-(hydroxyamino)-1-oxo-3-(4-phenoxyphenyl)sulfonylpropan-2-yl]-2,6-dimethoxybenzamide
CID 59071627
3-(4-ethylsulfonylphenoxy)benzoic acid
CID 61395541
2-ethyl-1-(3-phenoxyphenyl)guanidine
CID 55068736
5-[(4-chlorophenyl)sulfonylamino]-3-[3-(4-fluorophenoxy)phenyl]pentanoic acid
CID 67789197
(3R)-3-(carbamoylamino)-N-(3-chlorophenyl)-3-(3-phenoxyphenyl)propanamide
CID 9412253
1-methyl-3-(3-phenoxyphenyl)urea
CID 47127200
4-[4-[[5-[formyl(methylamino)amino]-2-methoxyphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid
CID 91024705

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(ethyliminocarbamoylamino)phenoxy]phenyl]sulfonyl-3-phenylbutanoic acid?
The IUPAC name of 4-[4-[3-(ethyliminocarbamoylamino)phenoxy]phenyl]sulfonyl-3-phenylbutanoic acid (CID 70008677) is 4-[4-[3-(ethyliminocarbamoylamino)phenoxy]phenyl]sulfonyl-3-phenylbutanoic acid.
What is the SMILES notation for 4-[4-[3-(ethyliminocarbamoylamino)phenoxy]phenyl]sulfonyl-3-phenylbutanoic acid?
The canonical SMILES for 4-[4-[3-(ethyliminocarbamoylamino)phenoxy]phenyl]sulfonyl-3-phenylbutanoic acid is CC/N=N/C(=O)Nc1cccc(Oc2ccc(S(=O)(=O)CC(CC(=O)O)c3ccccc3)cc2)c1.
What is the InChIKey of 4-[4-[3-(ethyliminocarbamoylamino)phenoxy]phenyl]sulfonyl-3-phenylbutanoic acid?
The InChIKey is ZCJFKFJCYCZVSC-BYCLXTJYSA-N. The full InChI is InChI=1S/C25H25N3O6S/c1-2-26-28-25(31)27-20-9-6-10-22(16-20)34-21-11-13-23(14-12-21)35(32,33)17-19(15-24(29)30)18-7-4-3-5-8-18/h3-14,16,19H,2,15,17H2,1H3,(H,27,31)(H,29,30)/b28-26+.
What are the key properties of 4-[4-[3-(ethyliminocarbamoylamino)phenoxy]phenyl]sulfonyl-3-phenylbutanoic acid?
4-[4-[3-(ethyliminocarbamoylamino)phenoxy]phenyl]sulfonyl-3-phenylbutanoic acid has a molecular weight of 495.56 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(ethyliminocarbamoylamino)phenoxy]phenyl]sulfonyl-3-phenylbutanoic acid is sourced from PubChem (CID 70008677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).