2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid

C12H13Cl2NO5S — CID 43429187

IUPAC2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid
SMILESCC1COCCN1S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C12H13Cl2NO5S/c1-7-6-20-5-4-15(7)21(18,19)9-3-2-8(13)10(11(9)14)12(16)17/h2-3,7H,4-6H2,1H3,(H,16,17)
InChIKeyZCWHPAHTFWLDDZ-UHFFFAOYSA-N
MW354.21 g/mol
LogP2.10
Rot. Bonds3

About 2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid

2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid (PubChem CID 43429187) has the molecular formula C12H13Cl2NO5S and a molecular weight of 354.21 g/mol. Its IUPAC name is 2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid
PubChem CID43429187
Molecular FormulaC12H13Cl2NO5S
Molecular Weight354.21 g/mol
Exact Mass352.99
IUPAC Name2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid
SMILESCC1COCCN1S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C12H13Cl2NO5S/c1-7-6-20-5-4-15(7)21(18,19)9-3-2-8(13)10(11(9)14)12(16)17/h2-3,7H,4-6H2,1H3,(H,16,17)
InChIKeyZCWHPAHTFWLDDZ-UHFFFAOYSA-N
XLogP2.10
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3R)-3-methylmorpholin-4-yl]sulfonylfuran-2-carboxylic acid
CID 106773973
4-(2-chloro-5-nitrophenyl)sulfonyl-3-methylmorpholine
CID 43429161
2,6-dichloro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 61227210
4-(4-chlorophenyl)sulfonyl-3-methylmorpholine
CID 47171390
4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid
CID 106773819
4-bromo-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid
CID 43429186
4-chloro-2-(3-methylmorpholin-4-yl)sulfonylaniline
CID 54888902
4-ethyl-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid
CID 43542006
2,5-dimethyl-4-(3-methylmorpholin-4-yl)sulfonylfuran-3-carboxylic acid
CID 43542014
2,6-dichloro-3-(oxolan-3-ylsulfamoyl)benzoic acid
CID 80717277
2,6-difluoro-3-(3-methylmorpholin-4-yl)sulfonylaniline
CID 107343186
4-chloro-2-fluoro-5-[(3R)-3-methylmorpholin-4-yl]sulfonylaniline
CID 106773826

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid?
The IUPAC name of 2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid (CID 43429187) is 2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid?
The canonical SMILES for 2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid is CC1COCCN1S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl.
What is the InChIKey of 2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid?
The InChIKey is ZCWHPAHTFWLDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO5S/c1-7-6-20-5-4-15(7)21(18,19)9-3-2-8(13)10(11(9)14)12(16)17/h2-3,7H,4-6H2,1H3,(H,16,17).
What are the key properties of 2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid?
2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid has a molecular weight of 354.21 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid is sourced from PubChem (CID 43429187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).