2-[4-(3-methylmorpholine-4-carbonyl)piperidin-1-yl]sulfonylbenzoic acid

C18H24N2O6S — CID 119181381

IUPAC2-[4-(3-methylmorpholine-4-carbonyl)piperidin-1-yl]sulfonylbenzoic acid
SMILESCC1COCCN1C(=O)C1CCN(S(=O)(=O)c2ccccc2C(=O)O)CC1
InChIInChI=1S/C18H24N2O6S/c1-13-12-26-11-10-20(13)17(21)14-6-8-19(9-7-14)27(24,25)16-5-3-2-4-15(16)18(22)23/h2-5,13-14H,6-12H2,1H3,(H,22,23)
InChIKeyMBMGQQMBGAUXHP-UHFFFAOYSA-N
MW396.47 g/mol
LogP1.03
Rot. Bonds4

About 2-[4-(3-methylmorpholine-4-carbonyl)piperidin-1-yl]sulfonylbenzoic acid

2-[4-(3-methylmorpholine-4-carbonyl)piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 119181381) has the molecular formula C18H24N2O6S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[4-(3-methylmorpholine-4-carbonyl)piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-[4-(3-methylmorpholine-4-carbonyl)piperidin-1-yl]sulfonylbenzoic acid
PubChem CID119181381
Molecular FormulaC18H24N2O6S
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC Name2-[4-(3-methylmorpholine-4-carbonyl)piperidin-1-yl]sulfonylbenzoic acid
SMILESCC1COCCN1C(=O)C1CCN(S(=O)(=O)c2ccccc2C(=O)O)CC1
InChIInChI=1S/C18H24N2O6S/c1-13-12-26-11-10-20(13)17(21)14-6-8-19(9-7-14)27(24,25)16-5-3-2-4-15(16)18(22)23/h2-5,13-14H,6-12H2,1H3,(H,22,23)
InChIKeyMBMGQQMBGAUXHP-UHFFFAOYSA-N
XLogP1.03
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(oxan-4-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid
CID 119180961
2-[4-(2,2-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoic acid
CID 119185566
[(3S)-3-methylmorpholin-4-yl]-(oxan-4-yl)methanone
CID 95614757
[1-(benzenesulfonyl)piperidin-4-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 1190400
2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 106835669
2-[4-[cyclopropyl(propan-2-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoic acid
CID 119182942
2-(azetidin-1-ylsulfonyl)benzoic acid
CID 43440231
2-[2-[(3R)-3-methylmorpholin-4-yl]-2-oxoethyl]benzoic acid
CID 106773928
[(3S)-3-methylmorpholin-4-yl]-(oxolan-3-yl)methanone
CID 130180210
2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 62941328
(3R)-3-methyl-N-phenylmorpholine-4-carboxamide
CID 38887206
2-hydroxy-1-(3-methylmorpholin-4-yl)-2-phenylethanone
CID 111432313

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylmorpholine-4-carbonyl)piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2-[4-(3-methylmorpholine-4-carbonyl)piperidin-1-yl]sulfonylbenzoic acid (CID 119181381) is 2-[4-(3-methylmorpholine-4-carbonyl)piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-[4-(3-methylmorpholine-4-carbonyl)piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-[4-(3-methylmorpholine-4-carbonyl)piperidin-1-yl]sulfonylbenzoic acid is CC1COCCN1C(=O)C1CCN(S(=O)(=O)c2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-[4-(3-methylmorpholine-4-carbonyl)piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is MBMGQQMBGAUXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6S/c1-13-12-26-11-10-20(13)17(21)14-6-8-19(9-7-14)27(24,25)16-5-3-2-4-15(16)18(22)23/h2-5,13-14H,6-12H2,1H3,(H,22,23).
What are the key properties of 2-[4-(3-methylmorpholine-4-carbonyl)piperidin-1-yl]sulfonylbenzoic acid?
2-[4-(3-methylmorpholine-4-carbonyl)piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 396.47 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylmorpholine-4-carbonyl)piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 119181381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).