4-(2-methylmorpholin-4-yl)sulfonylbenzoic acid

C12H15NO5S — CID 18072868

IUPAC4-(2-methylmorpholin-4-yl)sulfonylbenzoic acid
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)O)cc2)CCO1
InChIInChI=1S/C12H15NO5S/c1-9-8-13(6-7-18-9)19(16,17)11-4-2-10(3-5-11)12(14)15/h2-5,9H,6-8H2,1H3,(H,14,15)
InChIKeyBWTMPOABHVMQPW-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.79
Rot. Bonds3

About 4-(2-methylmorpholin-4-yl)sulfonylbenzoic acid

4-(2-methylmorpholin-4-yl)sulfonylbenzoic acid (PubChem CID 18072868) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 4-(2-methylmorpholin-4-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-(2-methylmorpholin-4-yl)sulfonylbenzoic acid
PubChem CID18072868
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name4-(2-methylmorpholin-4-yl)sulfonylbenzoic acid
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)O)cc2)CCO1
InChIInChI=1S/C12H15NO5S/c1-9-8-13(6-7-18-9)19(16,17)11-4-2-10(3-5-11)12(14)15/h2-5,9H,6-8H2,1H3,(H,14,15)
InChIKeyBWTMPOABHVMQPW-UHFFFAOYSA-N
XLogP0.79
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

azepan-1-yl-[4-(2-methylmorpholin-4-yl)sulfonylphenyl]methanone
CID 110343797
4-(2-methylmorpholin-4-yl)sulfonyl-N-propan-2-ylbenzamide
CID 110343753
4-(4-fluorophenyl)sulfonyl-2-methylmorpholine
CID 43388105
4-(2-methylmorpholin-4-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 51294950
(4-ethylpiperazin-1-yl)-[4-(2-methylmorpholin-4-yl)sulfonylphenyl]methanone
CID 110343773
4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenol
CID 62968856
N-butyl-4-(2-methylmorpholin-4-yl)sulfonylbenzamide
CID 110343756
4-(2-methylmorpholin-4-yl)sulfonylbenzonitrile
CID 24692962
4-(2-methylmorpholin-4-yl)sulfonyl-N-pentylbenzamide
CID 110343792
4-[4-(2-bromoethyl)phenyl]sulfonyl-2-methylmorpholine
CID 110313837
N-methyl-1-[4-(2-methylmorpholin-4-yl)sulfonylphenyl]methanamine
CID 60822203
N-[4-(2-methylmorpholin-4-yl)sulfonylphenyl]butanamide
CID 110352403

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylmorpholin-4-yl)sulfonylbenzoic acid?
The IUPAC name of 4-(2-methylmorpholin-4-yl)sulfonylbenzoic acid (CID 18072868) is 4-(2-methylmorpholin-4-yl)sulfonylbenzoic acid.
What is the SMILES notation for 4-(2-methylmorpholin-4-yl)sulfonylbenzoic acid?
The canonical SMILES for 4-(2-methylmorpholin-4-yl)sulfonylbenzoic acid is CC1CN(S(=O)(=O)c2ccc(C(=O)O)cc2)CCO1.
What is the InChIKey of 4-(2-methylmorpholin-4-yl)sulfonylbenzoic acid?
The InChIKey is BWTMPOABHVMQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-9-8-13(6-7-18-9)19(16,17)11-4-2-10(3-5-11)12(14)15/h2-5,9H,6-8H2,1H3,(H,14,15).
What are the key properties of 4-(2-methylmorpholin-4-yl)sulfonylbenzoic acid?
4-(2-methylmorpholin-4-yl)sulfonylbenzoic acid has a molecular weight of 285.32 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylmorpholin-4-yl)sulfonylbenzoic acid is sourced from PubChem (CID 18072868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).