1-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone

C20H29NO4S — CID 134702820

IUPAC1-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone
SMILESCCCC[C@@H]1CN(C(=O)Cc2ccc(S(C)(=O)=O)cc2)C[C@H](C2CC2)O1
InChIInChI=1S/C20H29NO4S/c1-3-4-5-17-13-21(14-19(25-17)16-8-9-16)20(22)12-15-6-10-18(11-7-15)26(2,23)24/h6-7,10-11,16-17,19H,3-5,8-9,12-14H2,1-2H3/t17-,19-/m1/s1
InChIKeyZCBMSTBAZQECSG-IEBWSBKVSA-N
MW379.52 g/mol
LogP2.83
Rot. Bonds7

About 1-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone

1-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone (PubChem CID 134702820) has the molecular formula C20H29NO4S and a molecular weight of 379.52 g/mol. Its IUPAC name is 1-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone
PubChem CID134702820
Molecular FormulaC20H29NO4S
Molecular Weight379.52 g/mol
Exact Mass379.18
IUPAC Name1-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone
SMILESCCCC[C@@H]1CN(C(=O)Cc2ccc(S(C)(=O)=O)cc2)C[C@H](C2CC2)O1
InChIInChI=1S/C20H29NO4S/c1-3-4-5-17-13-21(14-19(25-17)16-8-9-16)20(22)12-15-6-10-18(11-7-15)26(2,23)24/h6-7,10-11,16-17,19H,3-5,8-9,12-14H2,1-2H3/t17-,19-/m1/s1
InChIKeyZCBMSTBAZQECSG-IEBWSBKVSA-N
XLogP2.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-4-cyclopropyl-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 133109698
[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]-(2-morpholin-4-ylphenyl)methanone
CID 155502885
2-(4-methylsulfonylphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 70774655
1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 137344868
[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone
CID 155508884
[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]-(1-methylbenzimidazol-5-yl)methanone
CID 155505099
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 110771273
1-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 155507799
1-[3-(4-methylphenoxy)azetidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 118776593
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-butylphenyl)ethanone
CID 120657773
N-butyl-2-(4-methylsulfonylphenyl)acetamide
CID 110771261
1-(7-cyclopropyl-1,4-oxazepan-4-yl)-2-[4-(difluoromethylsulfonyl)phenyl]ethanone
CID 167836873

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone?
The IUPAC name of 1-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone (CID 134702820) is 1-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 1-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone is CCCC[C@@H]1CN(C(=O)Cc2ccc(S(C)(=O)=O)cc2)C[C@H](C2CC2)O1.
What is the InChIKey of 1-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone?
The InChIKey is ZCBMSTBAZQECSG-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H29NO4S/c1-3-4-5-17-13-21(14-19(25-17)16-8-9-16)20(22)12-15-6-10-18(11-7-15)26(2,23)24/h6-7,10-11,16-17,19H,3-5,8-9,12-14H2,1-2H3/t17-,19-/m1/s1.
What are the key properties of 1-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone?
1-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone has a molecular weight of 379.52 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 134702820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).