(4-benzylpiperidin-1-yl)-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone

C22H26N2O4S — CID 92677414

IUPAC(4-benzylpiperidin-1-yl)-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
SMILESCS(=O)(=O)N1C[C@@H](C(=O)N2CCC(Cc3ccccc3)CC2)Oc2ccccc21
InChIInChI=1S/C22H26N2O4S/c1-29(26,27)24-16-21(28-20-10-6-5-9-19(20)24)22(25)23-13-11-18(12-14-23)15-17-7-3-2-4-8-17/h2-10,18,21H,11-16H2,1H3/t21-/m0/s1
InChIKeyHSKUBWLKINCYMU-NRFANRHFSA-N
MW414.53 g/mol
LogP2.69
Rot. Bonds4

About (4-benzylpiperidin-1-yl)-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone

(4-benzylpiperidin-1-yl)-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone (PubChem CID 92677414) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
PubChem CID92677414
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name(4-benzylpiperidin-1-yl)-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
SMILESCS(=O)(=O)N1C[C@@H](C(=O)N2CCC(Cc3ccccc3)CC2)Oc2ccccc21
InChIInChI=1S/C22H26N2O4S/c1-29(26,27)24-16-21(28-20-10-6-5-9-19(20)24)22(25)23-13-11-18(12-14-23)15-17-7-3-2-4-8-17/h2-10,18,21H,11-16H2,1H3/t21-/m0/s1
InChIKeyHSKUBWLKINCYMU-NRFANRHFSA-N
XLogP2.69
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-benzylpiperidin-1-yl)-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone with MolForge

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Related Compounds

[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 38106842
ethyl 4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)piperazine-1-carboxylate
CID 43920615
(4-benzhydrylpiperazin-1-yl)-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone
CID 43924387
3,4-dihydro-1H-isoquinolin-2-yl-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 28633875
3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone
CID 43886008
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 93491801
[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-pyrrolidin-1-ylmethanone
CID 53280659
(2R)-4-methylsulfonyl-N-[(2S)-4-phenylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672826
1-(3-benzylpyrrolidin-1-yl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 154849568
(2R)-N-cyclopropyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28633393
(4-benzhydrylpiperazin-1-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone
CID 43924391
(2R)-N-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490035

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone (CID 92677414) is (4-benzylpiperidin-1-yl)-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone is CS(=O)(=O)N1C[C@@H](C(=O)N2CCC(Cc3ccccc3)CC2)Oc2ccccc21.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone?
The InChIKey is HSKUBWLKINCYMU-NRFANRHFSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-29(26,27)24-16-21(28-20-10-6-5-9-19(20)24)22(25)23-13-11-18(12-14-23)15-17-7-3-2-4-8-17/h2-10,18,21H,11-16H2,1H3/t21-/m0/s1.
What are the key properties of (4-benzylpiperidin-1-yl)-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone?
(4-benzylpiperidin-1-yl)-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone has a molecular weight of 414.53 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone is sourced from PubChem (CID 92677414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).