3-[3-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid

C23H21N3O6S — CID 22268545

IUPAC3-[3-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
SMILESNC(=O)Nc1cccc(C(=O)Nc2cccc(S(=O)(=O)C(CC(=O)O)c3ccccc3)c2)c1
InChIInChI=1S/C23H21N3O6S/c24-23(30)26-17-9-4-8-16(12-17)22(29)25-18-10-5-11-19(13-18)33(31,32)20(14-21(27)28)15-6-2-1-3-7-15/h1-13,20H,14H2,(H,25,29)(H,27,28)(H3,24,26,30)
InChIKeySGTHBFFVTDEEIE-UHFFFAOYSA-N
MW467.50 g/mol
LogP3.42
Rot. Bonds8

About 3-[3-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid

3-[3-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid (PubChem CID 22268545) has the molecular formula C23H21N3O6S and a molecular weight of 467.50 g/mol. Its IUPAC name is 3-[3-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[3-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
PubChem CID22268545
Molecular FormulaC23H21N3O6S
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC Name3-[3-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
SMILESNC(=O)Nc1cccc(C(=O)Nc2cccc(S(=O)(=O)C(CC(=O)O)c3ccccc3)c2)c1
InChIInChI=1S/C23H21N3O6S/c24-23(30)26-17-9-4-8-16(12-17)22(29)25-18-10-5-11-19(13-18)33(31,32)20(14-21(27)28)15-6-2-1-3-7-15/h1-13,20H,14H2,(H,25,29)(H,27,28)(H3,24,26,30)
InChIKeySGTHBFFVTDEEIE-UHFFFAOYSA-N
XLogP3.42
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-phenyl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid
CID 137351191
3-[2-[[4-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268403
3-[2-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid
CID 10181425
3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268393
3-(carbamoylamino)-N-(2,2-diphenylethyl)benzamide
CID 26313248
3-[4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268440
(3R)-3-[[3-[3-(carbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 102023112
3-[(3-sulfamoylbenzoyl)amino]benzoic acid
CID 834338
N-(2-benzamidoethyl)-3-(carbamoylamino)benzamide
CID 38205035
3-(carbamoylamino)-N-[phenyl(pyridin-2-yl)methyl]benzamide
CID 78779505
N-[3-(2-amino-2-oxoethyl)phenyl]-3-(phenylsulfamoyl)benzamide
CID 142738657
3-[4-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268677

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid?
The IUPAC name of 3-[3-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid (CID 22268545) is 3-[3-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-[3-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid?
The canonical SMILES for 3-[3-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid is NC(=O)Nc1cccc(C(=O)Nc2cccc(S(=O)(=O)C(CC(=O)O)c3ccccc3)c2)c1.
What is the InChIKey of 3-[3-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid?
The InChIKey is SGTHBFFVTDEEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6S/c24-23(30)26-17-9-4-8-16(12-17)22(29)25-18-10-5-11-19(13-18)33(31,32)20(14-21(27)28)15-6-2-1-3-7-15/h1-13,20H,14H2,(H,25,29)(H,27,28)(H3,24,26,30).
What are the key properties of 3-[3-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid?
3-[3-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid has a molecular weight of 467.50 g/mol, XLogP of 3.42, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid is sourced from PubChem (CID 22268545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).