2-chloro-4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid

C11H14ClN3O5S — CID 61399177

IUPAC2-chloro-4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid
SMILESCS(=O)(=O)NCCNC(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C11H14ClN3O5S/c1-21(19,20)14-5-4-13-11(18)15-7-2-3-8(10(16)17)9(12)6-7/h2-3,6,14H,4-5H2,1H3,(H,16,17)(H2,13,15,18)
InChIKeyIVANZQJFWQIHFX-UHFFFAOYSA-N
MW335.77 g/mol
LogP0.71
Rot. Bonds6

About 2-chloro-4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid

2-chloro-4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid (PubChem CID 61399177) has the molecular formula C11H14ClN3O5S and a molecular weight of 335.77 g/mol. Its IUPAC name is 2-chloro-4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid
PubChem CID61399177
Molecular FormulaC11H14ClN3O5S
Molecular Weight335.77 g/mol
Exact Mass335.03
IUPAC Name2-chloro-4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid
SMILESCS(=O)(=O)NCCNC(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C11H14ClN3O5S/c1-21(19,20)14-5-4-13-11(18)15-7-2-3-8(10(16)17)9(12)6-7/h2-3,6,14H,4-5H2,1H3,(H,16,17)(H2,13,15,18)
InChIKeyIVANZQJFWQIHFX-UHFFFAOYSA-N
XLogP0.71
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 50.71
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

3-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid
CID 61192316
2-chloro-4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid
CID 62636703
4-fluoro-2-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid
CID 61202622
2-chloro-4-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 61399201
1-(4-acetylphenyl)-3-[2-(methanesulfonamido)ethyl]urea
CID 47022405
2-chloro-4-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61398635
5-[2-(methanesulfonamido)ethylcarbamoylamino]pyridine-3-carboxylic acid
CID 63157529
2-chloro-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid
CID 43420743
2-chloro-4-(ethylsulfamoylamino)benzoic acid
CID 114805820
2-chloro-4-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 61398725
4-(2-acetamidoethylcarbamoylamino)-2-hydroxybenzoic acid
CID 61203198
2-chloro-5-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid
CID 61301290

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 2-chloro-4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid (CID 61399177) is 2-chloro-4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 2-chloro-4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid is CS(=O)(=O)NCCNC(=O)Nc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid?
The InChIKey is IVANZQJFWQIHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O5S/c1-21(19,20)14-5-4-13-11(18)15-7-2-3-8(10(16)17)9(12)6-7/h2-3,6,14H,4-5H2,1H3,(H,16,17)(H2,13,15,18).
What are the key properties of 2-chloro-4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid?
2-chloro-4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid has a molecular weight of 335.77 g/mol, XLogP of 0.71, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 61399177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).