2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]acetic acid

C10H12ClNO6S2 — CID 43245200

IUPAC2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C10H12ClNO6S2/c1-12(6-10(13)14)20(17,18)9-5-7(19(2,15)16)3-4-8(9)11/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyDDRWTGQIRILXOB-UHFFFAOYSA-N
MW341.79 g/mol
LogP0.45
Rot. Bonds5

About 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]acetic acid

2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]acetic acid (PubChem CID 43245200) has the molecular formula C10H12ClNO6S2 and a molecular weight of 341.79 g/mol. Its IUPAC name is 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]acetic acid
PubChem CID43245200
Molecular FormulaC10H12ClNO6S2
Molecular Weight341.79 g/mol
Exact Mass340.98
IUPAC Name2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C10H12ClNO6S2/c1-12(6-10(13)14)20(17,18)9-5-7(19(2,15)16)3-4-8(9)11/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyDDRWTGQIRILXOB-UHFFFAOYSA-N
XLogP0.45
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]propanoate
CID 55905314
2-chloro-N-(1-hydroxypropan-2-yl)-N-methyl-5-methylsulfonylbenzenesulfonamide
CID 115776360
2-chloro-N,N-diethyl-5-methylsulfonylbenzenesulfonamide
CID 35290992
2-[(2,6-dichlorophenyl)sulfonyl-methylamino]acetic acid
CID 43091528
ethyl 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-propylamino]acetate
CID 47059378
3-(2-chloro-5-methylsulfonylanilino)-3-oxopropanoic acid
CID 62232235
4-chloro-3-[ethyl(methyl)sulfamoyl]benzoic acid
CID 43263286
4-[(2,5-dichlorophenyl)sulfonyl-methylamino]butanoic acid
CID 43235943
2-[[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-methylamino]acetic acid
CID 43351470
4-chloro-3-[methyl(propyl)sulfamoyl]benzoic acid
CID 43271122
4-chloro-3-[2-hydroxyethyl(methyl)sulfamoyl]benzoate
CID 7470552
2-[methyl-(4-phenylphenyl)sulfonylamino]acetic acid
CID 90148129

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]acetic acid?
The IUPAC name of 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]acetic acid (CID 43245200) is 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]acetic acid?
The canonical SMILES for 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]acetic acid is CN(CC(=O)O)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl.
What is the InChIKey of 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]acetic acid?
The InChIKey is DDRWTGQIRILXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO6S2/c1-12(6-10(13)14)20(17,18)9-5-7(19(2,15)16)3-4-8(9)11/h3-5H,6H2,1-2H3,(H,13,14).
What are the key properties of 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]acetic acid?
2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]acetic acid has a molecular weight of 341.79 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]acetic acid is sourced from PubChem (CID 43245200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).