3-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid

C11H15N3O5S — CID 61192316

IUPAC3-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid
SMILESCS(=O)(=O)NCCNC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C11H15N3O5S/c1-20(18,19)13-6-5-12-11(17)14-9-4-2-3-8(7-9)10(15)16/h2-4,7,13H,5-6H2,1H3,(H,15,16)(H2,12,14,17)
InChIKeyFEMFLNIPYPMDDT-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.06
Rot. Bonds6

About 3-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid

3-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid (PubChem CID 61192316) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is 3-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid
PubChem CID61192316
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name3-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid
SMILESCS(=O)(=O)NCCNC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C11H15N3O5S/c1-20(18,19)13-6-5-12-11(17)14-9-4-2-3-8(7-9)10(15)16/h2-4,7,13H,5-6H2,1H3,(H,15,16)(H2,12,14,17)
InChIKeyFEMFLNIPYPMDDT-UHFFFAOYSA-N
XLogP0.06
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(methanesulfonamido)ethylcarbamoylamino]pyridine-3-carboxylic acid
CID 63157529
3-[3-(methylamino)propylcarbamoylamino]benzoic acid
CID 61404161
2-chloro-4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid
CID 61399177
1-(4-acetylphenyl)-3-[2-(methanesulfonamido)ethyl]urea
CID 47022405
3-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid
CID 108874416
3-(5,5,5-trifluoropentylcarbamoylamino)benzoic acid
CID 115521483
3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
CID 114469487
3-[2-(3-bromophenyl)ethylcarbamoylamino]benzoic acid
CID 108901553
3-(2,3,3-trimethylbutylcarbamoylamino)benzoic acid
CID 83144469
3-(2-benzamidoethylcarbamoylamino)-N-tert-butylbenzamide
CID 55820315
3-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]benzoic acid
CID 119219579
3-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]benzoic acid
CID 61192307

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 3-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid (CID 61192316) is 3-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 3-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 3-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid is CS(=O)(=O)NCCNC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid?
The InChIKey is FEMFLNIPYPMDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S/c1-20(18,19)13-6-5-12-11(17)14-9-4-2-3-8(7-9)10(15)16/h2-4,7,13H,5-6H2,1H3,(H,15,16)(H2,12,14,17).
What are the key properties of 3-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid?
3-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid has a molecular weight of 301.32 g/mol, XLogP of 0.06, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 61192316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).