ethyl 4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)piperazine-1-carboxylate

C17H23N3O6S — CID 43920615

IUPACethyl 4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CN(S(C)(=O)=O)c3ccccc3O2)CC1
InChIInChI=1S/C17H23N3O6S/c1-3-25-17(22)19-10-8-18(9-11-19)16(21)15-12-20(27(2,23)24)13-6-4-5-7-14(13)26-15/h4-7,15H,3,8-12H2,1-2H3
InChIKeyMQIRWHNBBCGCKI-UHFFFAOYSA-N
MW397.45 g/mol
LogP0.51
Rot. Bonds3

About ethyl 4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)piperazine-1-carboxylate

ethyl 4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)piperazine-1-carboxylate (PubChem CID 43920615) has the molecular formula C17H23N3O6S and a molecular weight of 397.45 g/mol. Its IUPAC name is ethyl 4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)piperazine-1-carboxylate
PubChem CID43920615
Molecular FormulaC17H23N3O6S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Nameethyl 4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CN(S(C)(=O)=O)c3ccccc3O2)CC1
InChIInChI=1S/C17H23N3O6S/c1-3-25-17(22)19-10-8-18(9-11-19)16(21)15-12-20(27(2,23)24)13-6-4-5-7-14(13)26-15/h4-7,15H,3,8-12H2,1-2H3
InChIKeyMQIRWHNBBCGCKI-UHFFFAOYSA-N
XLogP0.51
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
(4-benzhydrylpiperazin-1-yl)-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone
CID 43924387
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
(4-benzylpiperidin-1-yl)-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 92677414
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
(2R)-N-ethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490049
[4-(2-fluorophenyl)piperazin-1-yl]-[(2R)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 93491722
[4-(2-fluorophenyl)piperazin-1-yl]-[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 93491723
(2R)-N-[(2R)-butan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672343
(2R)-N-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490035

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)piperazine-1-carboxylate (CID 43920615) is ethyl 4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CN(S(C)(=O)=O)c3ccccc3O2)CC1.
What is the InChIKey of ethyl 4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)piperazine-1-carboxylate?
The InChIKey is MQIRWHNBBCGCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O6S/c1-3-25-17(22)19-10-8-18(9-11-19)16(21)15-12-20(27(2,23)24)13-6-4-5-7-14(13)26-15/h4-7,15H,3,8-12H2,1-2H3.
What are the key properties of ethyl 4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)piperazine-1-carboxylate?
ethyl 4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)piperazine-1-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 43920615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).