[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone

C22H28N2O4S2 — CID 86952914

IUPAC[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(C2CCCN2C(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)s1
InChIInChI=1S/C22H28N2O4S2/c1-15-13-23(14-16(2)28-15)30(26,27)19-9-7-18(8-10-19)22(25)24-12-4-5-20(24)21-11-6-17(3)29-21/h6-11,15-16,20H,4-5,12-14H2,1-3H3
InChIKeyYMRHKYPAUCXPCC-UHFFFAOYSA-N
MW448.61 g/mol
LogP3.83
Rot. Bonds4

About [4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone

[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 86952914) has the molecular formula C22H28N2O4S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is [4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone
PubChem CID86952914
Molecular FormulaC22H28N2O4S2
Molecular Weight448.61 g/mol
Exact Mass448.15
IUPAC Name[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(C2CCCN2C(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)s1
InChIInChI=1S/C22H28N2O4S2/c1-15-13-23(14-16(2)28-15)30(26,27)19-9-7-18(8-10-19)22(25)24-12-4-5-20(24)21-11-6-17(3)29-21/h6-11,15-16,20H,4-5,12-14H2,1-3H3
InChIKeyYMRHKYPAUCXPCC-UHFFFAOYSA-N
XLogP3.83
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanone
CID 26729521
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanone
CID 25402710
(4-methylphenyl)-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone
CID 86952989
[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 8764270
[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-pyrrolidin-1-ylmethanone
CID 2326492
[2-(aminomethyl)piperidin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone;hydrochloride
CID 119469450
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2049567
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 2330606
[4-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55330456
N-cyclopentyl-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-methylbenzamide
CID 51268305
cyclohepten-1-yl-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone
CID 99698574
(2S)-2-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]pyrrolidine-1,2-dicarboxamide
CID 9171233

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone (CID 86952914) is [4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone is Cc1ccc(C2CCCN2C(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)s1.
What is the InChIKey of [4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is YMRHKYPAUCXPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S2/c1-15-13-23(14-16(2)28-15)30(26,27)19-9-7-18(8-10-19)22(25)24-12-4-5-20(24)21-11-6-17(3)29-21/h6-11,15-16,20H,4-5,12-14H2,1-3H3.
What are the key properties of [4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone?
[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 448.61 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 86952914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).