4-chloro-2-[2-(methanesulfonamido)ethyl]benzenesulfonic acid

C9H12ClNO5S2 — CID 54148909

IUPAC4-chloro-2-[2-(methanesulfonamido)ethyl]benzenesulfonic acid
SMILESCS(=O)(=O)NCCc1cc(Cl)ccc1S(=O)(=O)O
InChIInChI=1S/C9H12ClNO5S2/c1-17(12,13)11-5-4-7-6-8(10)2-3-9(7)18(14,15)16/h2-3,6,11H,4-5H2,1H3,(H,14,15,16)
InChIKeyOGJARJMCHRYGEO-UHFFFAOYSA-N
MW313.78 g/mol
LogP0.68
Rot. Bonds5

About 4-chloro-2-[2-(methanesulfonamido)ethyl]benzenesulfonic acid

4-chloro-2-[2-(methanesulfonamido)ethyl]benzenesulfonic acid (PubChem CID 54148909) has the molecular formula C9H12ClNO5S2 and a molecular weight of 313.78 g/mol. Its IUPAC name is 4-chloro-2-[2-(methanesulfonamido)ethyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-chloro-2-[2-(methanesulfonamido)ethyl]benzenesulfonic acid
PubChem CID54148909
Molecular FormulaC9H12ClNO5S2
Molecular Weight313.78 g/mol
Exact Mass312.98
IUPAC Name4-chloro-2-[2-(methanesulfonamido)ethyl]benzenesulfonic acid
SMILESCS(=O)(=O)NCCc1cc(Cl)ccc1S(=O)(=O)O
InChIInChI=1S/C9H12ClNO5S2/c1-17(12,13)11-5-4-7-6-8(10)2-3-9(7)18(14,15)16/h2-3,6,11H,4-5H2,1H3,(H,14,15,16)
InChIKeyOGJARJMCHRYGEO-UHFFFAOYSA-N
XLogP0.68
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-bromo-5-chlorophenyl)ethyl]methanesulfonamide
CID 122140732
N-[2-(5-chloro-2-sulfamoylphenyl)ethyl]acetamide
CID 118162125
2-[2-(methanesulfonamido)ethyl]-4-methylbenzenesulfonamide
CID 67901778
3-(5-chloro-2-methylsulfonylphenyl)propan-1-ol
CID 117374971
2-amino-4-chloro-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106333180
4-chloro-2-[2-(methanesulfonamido)ethylamino]benzoic acid
CID 55180982
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]methanesulfonamide
CID 113086047
2-(2-formamidoethyl)-4-methylbenzenesulfonic acid
CID 88823138
N-[2-(5-chloro-2-fluorophenyl)ethyl]propane-1-sulfonamide
CID 110790550
5-chloro-2-methylbenzenesulfonic acid;hydrochloride
CID 88793134
N-[3-[(2-bromo-5-chlorophenyl)methylamino]propyl]methanesulfonamide
CID 103707668
5-chloro-2-(2-hydroxyethyl)benzenesulfonic acid
CID 87294261

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(methanesulfonamido)ethyl]benzenesulfonic acid?
The IUPAC name of 4-chloro-2-[2-(methanesulfonamido)ethyl]benzenesulfonic acid (CID 54148909) is 4-chloro-2-[2-(methanesulfonamido)ethyl]benzenesulfonic acid.
What is the SMILES notation for 4-chloro-2-[2-(methanesulfonamido)ethyl]benzenesulfonic acid?
The canonical SMILES for 4-chloro-2-[2-(methanesulfonamido)ethyl]benzenesulfonic acid is CS(=O)(=O)NCCc1cc(Cl)ccc1S(=O)(=O)O.
What is the InChIKey of 4-chloro-2-[2-(methanesulfonamido)ethyl]benzenesulfonic acid?
The InChIKey is OGJARJMCHRYGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO5S2/c1-17(12,13)11-5-4-7-6-8(10)2-3-9(7)18(14,15)16/h2-3,6,11H,4-5H2,1H3,(H,14,15,16).
What are the key properties of 4-chloro-2-[2-(methanesulfonamido)ethyl]benzenesulfonic acid?
4-chloro-2-[2-(methanesulfonamido)ethyl]benzenesulfonic acid has a molecular weight of 313.78 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(methanesulfonamido)ethyl]benzenesulfonic acid is sourced from PubChem (CID 54148909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).