4-bromo-3-methyl-5-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid

C13H16BrNO5S — CID 106773970

IUPAC4-bromo-3-methyl-5-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)N2CCOC[C@H]2C)c1Br
InChIInChI=1S/C13H16BrNO5S/c1-8-5-10(13(16)17)6-11(12(8)14)21(18,19)15-3-4-20-7-9(15)2/h5-6,9H,3-4,7H2,1-2H3,(H,16,17)/t9-/m1/s1
InChIKeyZMIKTIHMSPOLRR-SECBINFHSA-N
MW378.24 g/mol
LogP1.87
Rot. Bonds3

About 4-bromo-3-methyl-5-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid

4-bromo-3-methyl-5-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid (PubChem CID 106773970) has the molecular formula C13H16BrNO5S and a molecular weight of 378.24 g/mol. Its IUPAC name is 4-bromo-3-methyl-5-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-methyl-5-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid
PubChem CID106773970
Molecular FormulaC13H16BrNO5S
Molecular Weight378.24 g/mol
Exact Mass376.99
IUPAC Name4-bromo-3-methyl-5-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)N2CCOC[C@H]2C)c1Br
InChIInChI=1S/C13H16BrNO5S/c1-8-5-10(13(16)17)6-11(12(8)14)21(18,19)15-3-4-20-7-9(15)2/h5-6,9H,3-4,7H2,1-2H3,(H,16,17)/t9-/m1/s1
InChIKeyZMIKTIHMSPOLRR-SECBINFHSA-N
XLogP1.87
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid
CID 43429186
4-ethyl-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid
CID 43542006
4-bromo-3-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 114362165
3-methyl-5-[(3R)-3-methylmorpholin-4-yl]sulfonylthiophene-2-carboxylic acid
CID 106773984
4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid
CID 106773819
3-bromo-4-[(3R)-3-methylmorpholin-4-yl]sulfonylaniline
CID 93111095
1-methyl-4-[(3R)-3-methylmorpholin-4-yl]sulfonylpyrrole-2-carboxylic acid
CID 93044965
4-bromo-3-methyl-N-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]benzamide
CID 155180653
2,5-dimethyl-4-(3-methylmorpholin-4-yl)sulfonylfuran-3-carboxylic acid
CID 43542014
4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-methylmorpholine
CID 107326726
2,4,6-trimethyl-3-[(3R)-3-methylmorpholin-4-yl]sulfonylaniline
CID 106773727
2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid
CID 43429187

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-5-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid?
The IUPAC name of 4-bromo-3-methyl-5-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid (CID 106773970) is 4-bromo-3-methyl-5-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-bromo-3-methyl-5-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-bromo-3-methyl-5-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)N2CCOC[C@H]2C)c1Br.
What is the InChIKey of 4-bromo-3-methyl-5-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid?
The InChIKey is ZMIKTIHMSPOLRR-SECBINFHSA-N. The full InChI is InChI=1S/C13H16BrNO5S/c1-8-5-10(13(16)17)6-11(12(8)14)21(18,19)15-3-4-20-7-9(15)2/h5-6,9H,3-4,7H2,1-2H3,(H,16,17)/t9-/m1/s1.
What are the key properties of 4-bromo-3-methyl-5-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid?
4-bromo-3-methyl-5-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid has a molecular weight of 378.24 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-5-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid is sourced from PubChem (CID 106773970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).