2-ethyl-5-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid

C19H28N2O5S — CID 136581701

IUPAC2-ethyl-5-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid
SMILESCCc1ccc(S(=O)(=O)N2CCC[C@H](CN3CCOCC3)C2)cc1C(=O)O
InChIInChI=1S/C19H28N2O5S/c1-2-16-5-6-17(12-18(16)19(22)23)27(24,25)21-7-3-4-15(14-21)13-20-8-10-26-11-9-20/h5-6,12,15H,2-4,7-11,13-14H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyFZKZTZQHKVCYLM-OAHLLOKOSA-N
MW396.51 g/mol
LogP1.68
Rot. Bonds6

About 2-ethyl-5-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid

2-ethyl-5-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 136581701) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-ethyl-5-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-ethyl-5-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid
PubChem CID136581701
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name2-ethyl-5-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid
SMILESCCc1ccc(S(=O)(=O)N2CCC[C@H](CN3CCOCC3)C2)cc1C(=O)O
InChIInChI=1S/C19H28N2O5S/c1-2-16-5-6-17(12-18(16)19(22)23)27(24,25)21-7-3-4-15(14-21)13-20-8-10-26-11-9-20/h5-6,12,15H,2-4,7-11,13-14H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyFZKZTZQHKVCYLM-OAHLLOKOSA-N
XLogP1.68
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 115965051
2-ethyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215121
3-methyl-6-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one
CID 51587910
6-[3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 16677670
2-ethyl-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 103531318
2-ethyl-5-(morpholin-4-ylsulfamoyl)benzoic acid
CID 83004105
1-(3-amino-4-ethylphenyl)sulfonylpiperidine-3-carboxamide
CID 43257281
2-ethyl-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid
CID 107215626
4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]sulfonylbenzamide
CID 131919801
2-ethyl-5-[[(1R,5R)-1-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]benzoic acid
CID 166253772
(2,3-dimethyl-5-methylsulfonylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 154755820
[1-(3-amino-4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 112623881

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2-ethyl-5-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid (CID 136581701) is 2-ethyl-5-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-ethyl-5-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-ethyl-5-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid is CCc1ccc(S(=O)(=O)N2CCC[C@H](CN3CCOCC3)C2)cc1C(=O)O.
What is the InChIKey of 2-ethyl-5-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is FZKZTZQHKVCYLM-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-2-16-5-6-17(12-18(16)19(22)23)27(24,25)21-7-3-4-15(14-21)13-20-8-10-26-11-9-20/h5-6,12,15H,2-4,7-11,13-14H2,1H3,(H,22,23)/t15-/m1/s1.
What are the key properties of 2-ethyl-5-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid?
2-ethyl-5-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 396.51 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 136581701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).