3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzenesulfonic acid

C15H13BrN2O4S — CID 108906804

IUPAC3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzenesulfonic acid
SMILESO=C(N/C=C/c1cccc(Br)c1)Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C15H13BrN2O4S/c16-12-4-1-3-11(9-12)7-8-17-15(19)18-13-5-2-6-14(10-13)23(20,21)22/h1-10H,(H2,17,18,19)(H,20,21,22)/b8-7+
InChIKeyBJLVVNPQGBHLJT-BQYQJAHWSA-N
MW397.25 g/mol
LogP3.49
Rot. Bonds4

About 3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzenesulfonic acid

3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzenesulfonic acid (PubChem CID 108906804) has the molecular formula C15H13BrN2O4S and a molecular weight of 397.25 g/mol. Its IUPAC name is 3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzenesulfonic acid
PubChem CID108906804
Molecular FormulaC15H13BrN2O4S
Molecular Weight397.25 g/mol
Exact Mass395.98
IUPAC Name3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzenesulfonic acid
SMILESO=C(N/C=C/c1cccc(Br)c1)Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C15H13BrN2O4S/c16-12-4-1-3-11(9-12)7-8-17-15(19)18-13-5-2-6-14(10-13)23(20,21)22/h1-10H,(H2,17,18,19)(H,20,21,22)/b8-7+
InChIKeyBJLVVNPQGBHLJT-BQYQJAHWSA-N
XLogP3.49
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.25
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzenesulfonic acid
CID 108906803
3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzoic acid
CID 108906795
3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]benzenesulfonic acid
CID 108907176
1-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-methoxyphenyl)urea
CID 108906934
1-[(E)-2-(3-bromophenyl)ethenyl]-3-naphthalen-2-ylurea
CID 108907013
1-[(E)-2-(3-bromophenyl)ethenyl]-3-(3,4-dimethoxyphenyl)urea
CID 108906792
3-[(4-bromophenyl)carbamoylamino]benzenesulfonic acid
CID 108869199
N-[3-[[(E)-2-phenylethenyl]carbamoylamino]phenyl]acetamide
CID 108903270
1-[(E)-2-(4-bromophenyl)ethenyl]-3-(3-hydroxyphenyl)urea
CID 108908654
1-[(E)-2-(3-bromophenyl)ethenyl]-3-(2,3-dimethylphenyl)urea
CID 108906906
1-(4-bromophenyl)-3-[(E)-2-(3-fluorophenyl)ethenyl]urea
CID 108906048
3-(cyclohexylidenemethylcarbamoylamino)benzenesulfonic acid
CID 108912372

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzenesulfonic acid?
The IUPAC name of 3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzenesulfonic acid (CID 108906804) is 3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzenesulfonic acid.
What is the SMILES notation for 3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzenesulfonic acid?
The canonical SMILES for 3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzenesulfonic acid is O=C(N/C=C/c1cccc(Br)c1)Nc1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzenesulfonic acid?
The InChIKey is BJLVVNPQGBHLJT-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H13BrN2O4S/c16-12-4-1-3-11(9-12)7-8-17-15(19)18-13-5-2-6-14(10-13)23(20,21)22/h1-10H,(H2,17,18,19)(H,20,21,22)/b8-7+.
What are the key properties of 3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzenesulfonic acid?
3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzenesulfonic acid has a molecular weight of 397.25 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzenesulfonic acid is sourced from PubChem (CID 108906804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).