2-[3-[2-[3-[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonyloxyphenyl]acetyl]oxyphenyl]acetic acid

C30H24F3N3O8S — CID 155556833

IUPAC2-[3-[2-[3-[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonyloxyphenyl]acetyl]oxyphenyl]acetic acid
SMILESNc1cc(C(F)(F)F)ccc1NC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(CC(=O)Oc3cccc(CC(=O)O)c3)c2)cc1
InChIInChI=1S/C30H24F3N3O8S/c31-30(32,33)20-7-12-26(25(34)17-20)36-29(40)35-21-8-10-24(11-9-21)45(41,42)44-23-6-2-4-19(14-23)16-28(39)43-22-5-1-3-18(13-22)15-27(37)38/h1-14,17H,15-16,34H2,(H,37,38)(H2,35,36,40)
InChIKeyVUDDWKQGYZRKCB-UHFFFAOYSA-N
MW643.60 g/mol
LogP5.47
Rot. Bonds10

About 2-[3-[2-[3-[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonyloxyphenyl]acetyl]oxyphenyl]acetic acid

2-[3-[2-[3-[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonyloxyphenyl]acetyl]oxyphenyl]acetic acid (PubChem CID 155556833) has the molecular formula C30H24F3N3O8S and a molecular weight of 643.60 g/mol. Its IUPAC name is 2-[3-[2-[3-[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonyloxyphenyl]acetyl]oxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[3-[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonyloxyphenyl]acetyl]oxyphenyl]acetic acid
PubChem CID155556833
Molecular FormulaC30H24F3N3O8S
Molecular Weight643.60 g/mol
Exact Mass643.12
IUPAC Name2-[3-[2-[3-[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonyloxyphenyl]acetyl]oxyphenyl]acetic acid
SMILESNc1cc(C(F)(F)F)ccc1NC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(CC(=O)Oc3cccc(CC(=O)O)c3)c2)cc1
InChIInChI=1S/C30H24F3N3O8S/c31-30(32,33)20-7-12-26(25(34)17-20)36-29(40)35-21-8-10-24(11-9-21)45(41,42)44-23-6-2-4-19(14-23)16-28(39)43-22-5-1-3-18(13-22)15-27(37)38/h1-14,17H,15-16,34H2,(H,37,38)(H2,35,36,40)
InChIKeyVUDDWKQGYZRKCB-UHFFFAOYSA-N
XLogP5.47
TPSA174.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.60
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-[[[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]methyl]benzoic acid
CID 155531203
1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61315174
3-[2-amino-4-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 110480197
2-[3-(2,2,2-trifluoroacetyl)oxyphenyl]acetic acid
CID 54390666
[3-[[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 4-chlorobenzenesulfonate
CID 155661518
2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetic acid
CID 10268726
[3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate
CID 172733489
bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
CID 155235085
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
[3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate
CID 142536542
N-[2-amino-4-(trifluoromethyl)phenyl]benzamide
CID 16775395
1-(4-sulfamoylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 2813478

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonyloxyphenyl]acetyl]oxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[3-[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonyloxyphenyl]acetyl]oxyphenyl]acetic acid (CID 155556833) is 2-[3-[2-[3-[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonyloxyphenyl]acetyl]oxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[3-[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonyloxyphenyl]acetyl]oxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[3-[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonyloxyphenyl]acetyl]oxyphenyl]acetic acid is Nc1cc(C(F)(F)F)ccc1NC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(CC(=O)Oc3cccc(CC(=O)O)c3)c2)cc1.
What is the InChIKey of 2-[3-[2-[3-[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonyloxyphenyl]acetyl]oxyphenyl]acetic acid?
The InChIKey is VUDDWKQGYZRKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N3O8S/c31-30(32,33)20-7-12-26(25(34)17-20)36-29(40)35-21-8-10-24(11-9-21)45(41,42)44-23-6-2-4-19(14-23)16-28(39)43-22-5-1-3-18(13-22)15-27(37)38/h1-14,17H,15-16,34H2,(H,37,38)(H2,35,36,40).
What are the key properties of 2-[3-[2-[3-[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonyloxyphenyl]acetyl]oxyphenyl]acetic acid?
2-[3-[2-[3-[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonyloxyphenyl]acetyl]oxyphenyl]acetic acid has a molecular weight of 643.60 g/mol, XLogP of 5.47, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[3-[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonyloxyphenyl]acetyl]oxyphenyl]acetic acid is sourced from PubChem (CID 155556833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).