(2,3-dimethyl-5-methylsulfonylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]methanone

C20H30N2O4S — CID 154755820

IUPAC(2,3-dimethyl-5-methylsulfonylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
SMILESCc1cc(S(C)(=O)=O)cc(C(=O)N2CCC[C@@H](CN3CCOCC3)C2)c1C
InChIInChI=1S/C20H30N2O4S/c1-15-11-18(27(3,24)25)12-19(16(15)2)20(23)22-6-4-5-17(14-22)13-21-7-9-26-10-8-21/h11-12,17H,4-10,13-14H2,1-3H3/t17-/m0/s1
InChIKeyBBIPNUHAUFDRGY-KRWDZBQOSA-N
MW394.54 g/mol
LogP1.89
Rot. Bonds4

About (2,3-dimethyl-5-methylsulfonylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]methanone

(2,3-dimethyl-5-methylsulfonylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]methanone (PubChem CID 154755820) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is (2,3-dimethyl-5-methylsulfonylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethyl-5-methylsulfonylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
PubChem CID154755820
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Name(2,3-dimethyl-5-methylsulfonylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
SMILESCc1cc(S(C)(=O)=O)cc(C(=O)N2CCC[C@@H](CN3CCOCC3)C2)c1C
InChIInChI=1S/C20H30N2O4S/c1-15-11-18(27(3,24)25)12-19(16(15)2)20(23)22-6-4-5-17(14-22)13-21-7-9-26-10-8-21/h11-12,17H,4-10,13-14H2,1-3H3/t17-/m0/s1
InChIKeyBBIPNUHAUFDRGY-KRWDZBQOSA-N
XLogP1.89
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 126809350
[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-[3-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 119071651
(4-amino-5-chloro-2-methoxyphenyl)-[3-(morpholin-4-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119875833
(2-methyl-1-benzofuran-3-yl)-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 126800553
[5-(difluoromethyl)-1-methylpyrazol-3-yl]-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 136586354
(5-ethyl-3-methyl-1,2-oxazol-4-yl)-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 126803146
2-ethyl-5-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 136581701
(2,3-dimethylphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone
CID 122132317
(2,3-dimethyl-5-methylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997159
(2R)-2-amino-1-[3-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
CID 119875808
(5-amino-2-methylphenyl)-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 120642716
2-hydroxy-1-[3-(morpholin-4-ylmethyl)piperidin-1-yl]-2-phenylethanone
CID 111464634

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-5-methylsulfonylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of (2,3-dimethyl-5-methylsulfonylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]methanone (CID 154755820) is (2,3-dimethyl-5-methylsulfonylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2,3-dimethyl-5-methylsulfonylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2,3-dimethyl-5-methylsulfonylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]methanone is Cc1cc(S(C)(=O)=O)cc(C(=O)N2CCC[C@@H](CN3CCOCC3)C2)c1C.
What is the InChIKey of (2,3-dimethyl-5-methylsulfonylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is BBIPNUHAUFDRGY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-15-11-18(27(3,24)25)12-19(16(15)2)20(23)22-6-4-5-17(14-22)13-21-7-9-26-10-8-21/h11-12,17H,4-10,13-14H2,1-3H3/t17-/m0/s1.
What are the key properties of (2,3-dimethyl-5-methylsulfonylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]methanone?
(2,3-dimethyl-5-methylsulfonylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 394.54 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-5-methylsulfonylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 154755820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).