4-[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]morpholine-2-carboxylic acid

C18H24N2O6S — CID 119358030

IUPAC4-[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]morpholine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCOC(C(=O)O)C3)C2)cc1
InChIInChI=1S/C18H24N2O6S/c1-13-4-6-15(7-5-13)27(24,25)20-8-2-3-14(11-20)17(21)19-9-10-26-16(12-19)18(22)23/h4-7,14,16H,2-3,8-12H2,1H3,(H,22,23)
InChIKeyPHEPTWZJHFUYSK-UHFFFAOYSA-N
MW396.47 g/mol
LogP0.71
Rot. Bonds4

About 4-[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]morpholine-2-carboxylic acid

4-[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]morpholine-2-carboxylic acid (PubChem CID 119358030) has the molecular formula C18H24N2O6S and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]morpholine-2-carboxylic acid
PubChem CID119358030
Molecular FormulaC18H24N2O6S
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC Name4-[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]morpholine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCOC(C(=O)O)C3)C2)cc1
InChIInChI=1S/C18H24N2O6S/c1-13-4-6-15(7-5-13)27(24,25)20-8-2-3-14(11-20)17(21)19-9-10-26-16(12-19)18(22)23/h4-7,14,16H,2-3,8-12H2,1H3,(H,22,23)
InChIKeyPHEPTWZJHFUYSK-UHFFFAOYSA-N
XLogP0.71
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 ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 1090398
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 3156708
morpholin-4-yl-[1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone
CID 16605464
4-(4-piperidin-1-ylsulfonylbenzoyl)morpholine-2-carboxylic acid
CID 119238696
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone;hydrochloride
CID 119485135
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 51931000
(4-benzhydrylpiperazin-1-yl)-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 30156942
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 48690592
[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 51322299
(3R)-N'-(cyclopentanecarbonyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 9473935
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 43889761
(3R)-3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboxamide
CID 9087013

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]morpholine-2-carboxylic acid (CID 119358030) is 4-[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]morpholine-2-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCOC(C(=O)O)C3)C2)cc1.
What is the InChIKey of 4-[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]morpholine-2-carboxylic acid?
The InChIKey is PHEPTWZJHFUYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6S/c1-13-4-6-15(7-5-13)27(24,25)20-8-2-3-14(11-20)17(21)19-9-10-26-16(12-19)18(22)23/h4-7,14,16H,2-3,8-12H2,1H3,(H,22,23).
What are the key properties of 4-[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]morpholine-2-carboxylic acid?
4-[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]morpholine-2-carboxylic acid has a molecular weight of 396.47 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 119358030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).