4-methyl-3-morpholin-4-ylsulfonylbenzoate

C12H14NO5S- — CID 3668064

IUPAC4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)[O-])cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C12H15NO5S/c1-9-2-3-10(12(14)15)8-11(9)19(16,17)13-4-6-18-7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15)/p-1
InChIKeyXWGOGAHEPWTCCH-UHFFFAOYSA-M
MW284.31 g/mol
LogP-0.62
Rot. Bonds3

About 4-methyl-3-morpholin-4-ylsulfonylbenzoate

4-methyl-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 3668064) has the molecular formula C12H14NO5S- and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-methyl-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name4-methyl-3-morpholin-4-ylsulfonylbenzoate
PubChem CID3668064
Molecular FormulaC12H14NO5S-
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC Name4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)[O-])cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C12H15NO5S/c1-9-2-3-10(12(14)15)8-11(9)19(16,17)13-4-6-18-7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15)/p-1
InChIKeyXWGOGAHEPWTCCH-UHFFFAOYSA-M
XLogP-0.62
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2057274
4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 3668553
N,N-diethyl-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 26583598
4-methyl-3-morpholin-4-ylsulfonyl-N-(1,2,4-triazol-4-yl)benzamide
CID 2337108
4-methyl-N-[2-(methylamino)ethyl]-3-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 119503940
N-(4-tert-butylphenyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 8779876
N-(2-hydroxyphenyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 23904636
(2-methoxy-2-oxoethyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16568664
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 26172084
(1-methoxy-1-oxopropan-2-yl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16568784
(4-methyl-3-morpholin-4-ylsulfonylphenyl)boronic acid
CID 91759049
4-(1,4,7-dioxazonan-7-ylsulfonyl)-3-methylbenzoic acid
CID 166273277

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of 4-methyl-3-morpholin-4-ylsulfonylbenzoate (CID 3668064) is 4-methyl-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for 4-methyl-3-morpholin-4-ylsulfonylbenzoate is Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is XWGOGAHEPWTCCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15NO5S/c1-9-2-3-10(12(14)15)8-11(9)19(16,17)13-4-6-18-7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15)/p-1.
What are the key properties of 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
4-methyl-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 284.31 g/mol, XLogP of -0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 3668064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).