2-chloro-4-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid

C10H10ClNO5S — CID 107090466

IUPAC2-chloro-4-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
SMILESCNC(=O)CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C10H10ClNO5S/c1-12-9(13)5-18(16,17)6-2-3-7(10(14)15)8(11)4-6/h2-4H,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyAHNRODRGIJHUQN-UHFFFAOYSA-N
MW291.71 g/mol
LogP0.56
Rot. Bonds4

About 2-chloro-4-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid

2-chloro-4-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid (PubChem CID 107090466) has the molecular formula C10H10ClNO5S and a molecular weight of 291.71 g/mol. Its IUPAC name is 2-chloro-4-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-4-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
PubChem CID107090466
Molecular FormulaC10H10ClNO5S
Molecular Weight291.71 g/mol
Exact Mass291.00
IUPAC Name2-chloro-4-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
SMILESCNC(=O)CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C10H10ClNO5S/c1-12-9(13)5-18(16,17)6-2-3-7(10(14)15)8(11)4-6/h2-4H,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyAHNRODRGIJHUQN-UHFFFAOYSA-N
XLogP0.56
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.71
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[2-(cyanomethylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090386
2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090472
2-methoxy-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 43323058
2-chloro-4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 107090478
2-chloro-4-(3-methylsulfonylpropylsulfonyl)benzoic acid
CID 107090485
2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid
CID 107090395
2-chloro-4-(2,2-difluoroethylsulfonyl)benzoic acid
CID 107090533
2-chloro-5-[2-(cyanomethylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 43141007
2-chloro-4-(3-fluoropropylsulfonyl)benzoic acid
CID 107090569
2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid
CID 107090467
2-chloro-4-pent-3-ynylsulfonylbenzoic acid
CID 107090518
2-chloro-4-(2-methylpropylsulfamoyl)benzoic acid
CID 113437740

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid?
The IUPAC name of 2-chloro-4-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid (CID 107090466) is 2-chloro-4-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-4-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid?
The canonical SMILES for 2-chloro-4-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid is CNC(=O)CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid?
The InChIKey is AHNRODRGIJHUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO5S/c1-12-9(13)5-18(16,17)6-2-3-7(10(14)15)8(11)4-6/h2-4H,5H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-chloro-4-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid?
2-chloro-4-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid has a molecular weight of 291.71 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid is sourced from PubChem (CID 107090466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).