2-methyl-5-thiomorpholin-4-ylsulfonylbenzoic acid

C12H15NO4S2 — CID 29266576

IUPAC2-methyl-5-thiomorpholin-4-ylsulfonylbenzoic acid
SMILESCc1ccc(S(=O)(=O)N2CCSCC2)cc1C(=O)O
InChIInChI=1S/C12H15NO4S2/c1-9-2-3-10(8-11(9)12(14)15)19(16,17)13-4-6-18-7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15)
InChIKeyNCVZPSFCFQPGGQ-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.43
Rot. Bonds3

About 2-methyl-5-thiomorpholin-4-ylsulfonylbenzoic acid

2-methyl-5-thiomorpholin-4-ylsulfonylbenzoic acid (PubChem CID 29266576) has the molecular formula C12H15NO4S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-methyl-5-thiomorpholin-4-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-methyl-5-thiomorpholin-4-ylsulfonylbenzoic acid
PubChem CID29266576
Molecular FormulaC12H15NO4S2
Molecular Weight301.39 g/mol
Exact Mass301.04
IUPAC Name2-methyl-5-thiomorpholin-4-ylsulfonylbenzoic acid
SMILESCc1ccc(S(=O)(=O)N2CCSCC2)cc1C(=O)O
InChIInChI=1S/C12H15NO4S2/c1-9-2-3-10(8-11(9)12(14)15)19(16,17)13-4-6-18-7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15)
InChIKeyNCVZPSFCFQPGGQ-UHFFFAOYSA-N
XLogP1.43
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 45466358
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5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid
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4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylthiomorpholine
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2-methyl-5-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]sulfonylbenzoic acid
CID 146133647
2-methyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61419001
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982783
azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 2344798
5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid
CID 64571266
5-(4-acetylpiperazin-1-yl)sulfonyl-2-methylbenzamide
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1-(3-carbamoyl-4-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 131963351

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-thiomorpholin-4-ylsulfonylbenzoic acid?
The IUPAC name of 2-methyl-5-thiomorpholin-4-ylsulfonylbenzoic acid (CID 29266576) is 2-methyl-5-thiomorpholin-4-ylsulfonylbenzoic acid.
What is the SMILES notation for 2-methyl-5-thiomorpholin-4-ylsulfonylbenzoic acid?
The canonical SMILES for 2-methyl-5-thiomorpholin-4-ylsulfonylbenzoic acid is Cc1ccc(S(=O)(=O)N2CCSCC2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-thiomorpholin-4-ylsulfonylbenzoic acid?
The InChIKey is NCVZPSFCFQPGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S2/c1-9-2-3-10(8-11(9)12(14)15)19(16,17)13-4-6-18-7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15).
What are the key properties of 2-methyl-5-thiomorpholin-4-ylsulfonylbenzoic acid?
2-methyl-5-thiomorpholin-4-ylsulfonylbenzoic acid has a molecular weight of 301.39 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-thiomorpholin-4-ylsulfonylbenzoic acid is sourced from PubChem (CID 29266576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).