4-benzamido-2-[4-(phenylcarbamoylamino)phenyl]benzenesulfonic acid

C26H21N3O5S — CID 170308775

IUPAC4-benzamido-2-[4-(phenylcarbamoylamino)phenyl]benzenesulfonic acid
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2cc(NC(=O)c3ccccc3)ccc2S(=O)(=O)O)cc1
InChIInChI=1S/C26H21N3O5S/c30-25(19-7-3-1-4-8-19)27-22-15-16-24(35(32,33)34)23(17-22)18-11-13-21(14-12-18)29-26(31)28-20-9-5-2-6-10-20/h1-17H,(H,27,30)(H2,28,29,31)(H,32,33,34)
InChIKeyOBRAQTIGUHFIIX-UHFFFAOYSA-N
MW487.54 g/mol
LogP5.50
Rot. Bonds6

About 4-benzamido-2-[4-(phenylcarbamoylamino)phenyl]benzenesulfonic acid

4-benzamido-2-[4-(phenylcarbamoylamino)phenyl]benzenesulfonic acid (PubChem CID 170308775) has the molecular formula C26H21N3O5S and a molecular weight of 487.54 g/mol. Its IUPAC name is 4-benzamido-2-[4-(phenylcarbamoylamino)phenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-benzamido-2-[4-(phenylcarbamoylamino)phenyl]benzenesulfonic acid
PubChem CID170308775
Molecular FormulaC26H21N3O5S
Molecular Weight487.54 g/mol
Exact Mass487.12
IUPAC Name4-benzamido-2-[4-(phenylcarbamoylamino)phenyl]benzenesulfonic acid
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2cc(NC(=O)c3ccccc3)ccc2S(=O)(=O)O)cc1
InChIInChI=1S/C26H21N3O5S/c30-25(19-7-3-1-4-8-19)27-22-15-16-24(35(32,33)34)23(17-22)18-11-13-21(14-12-18)29-26(31)28-20-9-5-2-6-10-20/h1-17H,(H,27,30)(H2,28,29,31)(H,32,33,34)
InChIKeyOBRAQTIGUHFIIX-UHFFFAOYSA-N
XLogP5.50
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.54
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(methylcarbamoyl)-5-(phenylcarbamoylamino)benzenesulfonic acid
CID 173100746
sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 174159816
N-[4-(4-phenylphenyl)phenyl]benzamide
CID 59742294
4-[(4-methylphenyl)carbamoylamino]-N-phenylbenzamide
CID 143832330
N-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 130471222
2-[2,6-dimethyl-4-(phenylcarbamoylamino)phenyl]-4-methylbenzenesulfonic acid
CID 174228207
7-[[3-[[3-[[3-[[3-[(6,8-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 11788083
2-(4-benzamidophenyl)benzene-1,4-dicarboxamide
CID 57312492
1-(9,10-dioxoanthracen-2-yl)-3-phenylurea
CID 14250673
molecular hydrogen;N-phenylbenzamide
CID 145238042
4-[4-(naphthalen-2-ylcarbamoyl)phenyl]-N-phenylbenzamide
CID 170421564
2-[2-(phenylcarbamoylamino)phenyl]-4-(propylsulfonylamino)benzenesulfonic acid
CID 170308800

Frequently Asked Questions

What is the IUPAC name of 4-benzamido-2-[4-(phenylcarbamoylamino)phenyl]benzenesulfonic acid?
The IUPAC name of 4-benzamido-2-[4-(phenylcarbamoylamino)phenyl]benzenesulfonic acid (CID 170308775) is 4-benzamido-2-[4-(phenylcarbamoylamino)phenyl]benzenesulfonic acid.
What is the SMILES notation for 4-benzamido-2-[4-(phenylcarbamoylamino)phenyl]benzenesulfonic acid?
The canonical SMILES for 4-benzamido-2-[4-(phenylcarbamoylamino)phenyl]benzenesulfonic acid is O=C(Nc1ccccc1)Nc1ccc(-c2cc(NC(=O)c3ccccc3)ccc2S(=O)(=O)O)cc1.
What is the InChIKey of 4-benzamido-2-[4-(phenylcarbamoylamino)phenyl]benzenesulfonic acid?
The InChIKey is OBRAQTIGUHFIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O5S/c30-25(19-7-3-1-4-8-19)27-22-15-16-24(35(32,33)34)23(17-22)18-11-13-21(14-12-18)29-26(31)28-20-9-5-2-6-10-20/h1-17H,(H,27,30)(H2,28,29,31)(H,32,33,34).
What are the key properties of 4-benzamido-2-[4-(phenylcarbamoylamino)phenyl]benzenesulfonic acid?
4-benzamido-2-[4-(phenylcarbamoylamino)phenyl]benzenesulfonic acid has a molecular weight of 487.54 g/mol, XLogP of 5.50, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzamido-2-[4-(phenylcarbamoylamino)phenyl]benzenesulfonic acid is sourced from PubChem (CID 170308775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).