2-bromo-5-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid

C13H16BrNO5S — CID 43430976

IUPAC2-bromo-5-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid
SMILESCC1(C)CN(S(=O)(=O)c2ccc(Br)c(C(=O)O)c2)CCO1
InChIInChI=1S/C13H16BrNO5S/c1-13(2)8-15(5-6-20-13)21(18,19)9-3-4-11(14)10(7-9)12(16)17/h3-4,7H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyVODSCMGCWZBVAY-UHFFFAOYSA-N
MW378.24 g/mol
LogP1.95
Rot. Bonds3

About 2-bromo-5-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid

2-bromo-5-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid (PubChem CID 43430976) has the molecular formula C13H16BrNO5S and a molecular weight of 378.24 g/mol. Its IUPAC name is 2-bromo-5-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-bromo-5-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid
PubChem CID43430976
Molecular FormulaC13H16BrNO5S
Molecular Weight378.24 g/mol
Exact Mass376.99
IUPAC Name2-bromo-5-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid
SMILESCC1(C)CN(S(=O)(=O)c2ccc(Br)c(C(=O)O)c2)CCO1
InChIInChI=1S/C13H16BrNO5S/c1-13(2)8-15(5-6-20-13)21(18,19)9-3-4-11(14)10(7-9)12(16)17/h3-4,7H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyVODSCMGCWZBVAY-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-morpholin-4-ylsulfonylbenzoic acid
CID 802146
2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 796412
4-amino-2-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 102931001
5-(2,2-dimethylmorpholin-4-yl)sulfonyl-N,N,2-trimethylaniline
CID 71921344
5-bromo-4-(2,2-dimethylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid
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5-(4-aminopiperidin-1-yl)sulfonyl-2-bromobenzoic acid
CID 61402713
2-chloro-4-(2,2-dimethylmorpholin-4-yl)sulfonylbenzonitrile
CID 115582140
2-bromo-5-(3,5-diethylpiperidin-1-yl)sulfonylbenzoic acid
CID 20505851
2-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 63164658
2-bromo-5-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 102956749
4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-fluorobenzoic acid
CID 79177245
4-[4-(2-chloroethyl)phenyl]sulfonyl-2,2-dimethylmorpholine
CID 43662638

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid?
The IUPAC name of 2-bromo-5-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid (CID 43430976) is 2-bromo-5-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2-bromo-5-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid?
The canonical SMILES for 2-bromo-5-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid is CC1(C)CN(S(=O)(=O)c2ccc(Br)c(C(=O)O)c2)CCO1.
What is the InChIKey of 2-bromo-5-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid?
The InChIKey is VODSCMGCWZBVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5S/c1-13(2)8-15(5-6-20-13)21(18,19)9-3-4-11(14)10(7-9)12(16)17/h3-4,7H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of 2-bromo-5-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid?
2-bromo-5-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid has a molecular weight of 378.24 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid is sourced from PubChem (CID 43430976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).