2-(methylcarbamoyl)-5-(phenylcarbamoylamino)benzenesulfonic acid

C15H15N3O5S — CID 173100746

IUPAC2-(methylcarbamoyl)-5-(phenylcarbamoylamino)benzenesulfonic acid
SMILESCNC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1S(=O)(=O)O
InChIInChI=1S/C15H15N3O5S/c1-16-14(19)12-8-7-11(9-13(12)24(21,22)23)18-15(20)17-10-5-3-2-4-6-10/h2-9H,1H3,(H,16,19)(H2,17,18,20)(H,21,22,23)
InChIKeyDOOGLIHZZWZEBM-UHFFFAOYSA-N
MW349.37 g/mol
LogP1.94
Rot. Bonds4

About 2-(methylcarbamoyl)-5-(phenylcarbamoylamino)benzenesulfonic acid

2-(methylcarbamoyl)-5-(phenylcarbamoylamino)benzenesulfonic acid (PubChem CID 173100746) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is 2-(methylcarbamoyl)-5-(phenylcarbamoylamino)benzenesulfonic acid.

Molecular Properties

Compound Name2-(methylcarbamoyl)-5-(phenylcarbamoylamino)benzenesulfonic acid
PubChem CID173100746
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC Name2-(methylcarbamoyl)-5-(phenylcarbamoylamino)benzenesulfonic acid
SMILESCNC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1S(=O)(=O)O
InChIInChI=1S/C15H15N3O5S/c1-16-14(19)12-8-7-11(9-13(12)24(21,22)23)18-15(20)17-10-5-3-2-4-6-10/h2-9H,1H3,(H,16,19)(H2,17,18,20)(H,21,22,23)
InChIKeyDOOGLIHZZWZEBM-UHFFFAOYSA-N
XLogP1.94
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 51.94
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-methoxy-N-methyl-4-(phenylcarbamoylamino)benzamide
CID 58730700
sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 174159816
4-benzamido-2-[4-(phenylcarbamoylamino)phenyl]benzenesulfonic acid
CID 170308775
2-[2,6-dimethyl-4-(phenylcarbamoylamino)phenyl]-4-methylbenzenesulfonic acid
CID 174228207
2-[2-(phenylcarbamoylamino)phenyl]-4-(propylsulfonylamino)benzenesulfonic acid
CID 170308800
disodium;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 78410879
4-(methylcarbamoylamino)benzenesulfonic acid
CID 58709255
1-(9,10-dioxoanthracen-2-yl)-3-phenylurea
CID 14250673
3-(benzenesulfonylcarbamoylamino)-N-methylbenzamide
CID 22564876
4-[(3-chlorophenyl)carbamoylamino]benzenesulfonic acid
CID 108869978
2-acetamido-5-(phenylcarbamoylamino)benzoic acid
CID 3020564
1-methyl-3-phenylurea;propane
CID 142949663

Frequently Asked Questions

What is the IUPAC name of 2-(methylcarbamoyl)-5-(phenylcarbamoylamino)benzenesulfonic acid?
The IUPAC name of 2-(methylcarbamoyl)-5-(phenylcarbamoylamino)benzenesulfonic acid (CID 173100746) is 2-(methylcarbamoyl)-5-(phenylcarbamoylamino)benzenesulfonic acid.
What is the SMILES notation for 2-(methylcarbamoyl)-5-(phenylcarbamoylamino)benzenesulfonic acid?
The canonical SMILES for 2-(methylcarbamoyl)-5-(phenylcarbamoylamino)benzenesulfonic acid is CNC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1S(=O)(=O)O.
What is the InChIKey of 2-(methylcarbamoyl)-5-(phenylcarbamoylamino)benzenesulfonic acid?
The InChIKey is DOOGLIHZZWZEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S/c1-16-14(19)12-8-7-11(9-13(12)24(21,22)23)18-15(20)17-10-5-3-2-4-6-10/h2-9H,1H3,(H,16,19)(H2,17,18,20)(H,21,22,23).
What are the key properties of 2-(methylcarbamoyl)-5-(phenylcarbamoylamino)benzenesulfonic acid?
2-(methylcarbamoyl)-5-(phenylcarbamoylamino)benzenesulfonic acid has a molecular weight of 349.37 g/mol, XLogP of 1.94, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylcarbamoyl)-5-(phenylcarbamoylamino)benzenesulfonic acid is sourced from PubChem (CID 173100746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).