(2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-(3-methoxybut-3-enyl)-6-[(E)-2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-2,3-dihydro-1,4-benzoxazine

C28H40BN3O7S — CID 144958399

IUPAC(2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-(3-methoxybut-3-enyl)-6-[(E)-2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-2,3-dihydro-1,4-benzoxazine
SMILESC=C(CC[C@H]1CN(S(=O)(=O)c2cn(CC)nc2OCC)c2cc(/C=C/B3OC(C)CC(C)(C)O3)ccc2O1)OC
InChIInChI=1S/C28H40BN3O7S/c1-8-31-19-26(27(30-31)36-9-2)40(33,34)32-18-23(12-10-20(3)35-7)37-25-13-11-22(16-24(25)32)14-15-29-38-21(4)17-28(5,6)39-29/h11,13-16,19,21,23H,3,8-10,12,17-18H2,1-2,4-7H3/b15-14+/t21?,23-/m0/s1
InChIKeyFBRKFGGYODUCIS-QHGFTFSMSA-N
MW573.52 g/mol
LogP4.84
Rot. Bonds11

About (2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-(3-methoxybut-3-enyl)-6-[(E)-2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-2,3-dihydro-1,4-benzoxazine

(2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-(3-methoxybut-3-enyl)-6-[(E)-2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 144958399) has the molecular formula C28H40BN3O7S and a molecular weight of 573.52 g/mol. Its IUPAC name is (2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-(3-methoxybut-3-enyl)-6-[(E)-2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name(2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-(3-methoxybut-3-enyl)-6-[(E)-2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-2,3-dihydro-1,4-benzoxazine
PubChem CID144958399
Molecular FormulaC28H40BN3O7S
Molecular Weight573.52 g/mol
Exact Mass573.27
IUPAC Name(2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-(3-methoxybut-3-enyl)-6-[(E)-2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-2,3-dihydro-1,4-benzoxazine
SMILESC=C(CC[C@H]1CN(S(=O)(=O)c2cn(CC)nc2OCC)c2cc(/C=C/B3OC(C)CC(C)(C)O3)ccc2O1)OC
InChIInChI=1S/C28H40BN3O7S/c1-8-31-19-26(27(30-31)36-9-2)40(33,34)32-18-23(12-10-20(3)35-7)37-25-13-11-22(16-24(25)32)14-15-29-38-21(4)17-28(5,6)39-29/h11,13-16,19,21,23H,3,8-10,12,17-18H2,1-2,4-7H3/b15-14+/t21?,23-/m0/s1
InChIKeyFBRKFGGYODUCIS-QHGFTFSMSA-N
XLogP4.84
TPSA101.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.52
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-(3-methoxybut-3-enyl)-6-[(E)-2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-2,3-dihydro-1,4-benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-(3-methoxybut-3-enyl)-6-[(E)-2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of (2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-(3-methoxybut-3-enyl)-6-[(E)-2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-2,3-dihydro-1,4-benzoxazine (CID 144958399) is (2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-(3-methoxybut-3-enyl)-6-[(E)-2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for (2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-(3-methoxybut-3-enyl)-6-[(E)-2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for (2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-(3-methoxybut-3-enyl)-6-[(E)-2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-2,3-dihydro-1,4-benzoxazine is C=C(CC[C@H]1CN(S(=O)(=O)c2cn(CC)nc2OCC)c2cc(/C=C/B3OC(C)CC(C)(C)O3)ccc2O1)OC.
What is the InChIKey of (2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-(3-methoxybut-3-enyl)-6-[(E)-2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is FBRKFGGYODUCIS-QHGFTFSMSA-N. The full InChI is InChI=1S/C28H40BN3O7S/c1-8-31-19-26(27(30-31)36-9-2)40(33,34)32-18-23(12-10-20(3)35-7)37-25-13-11-22(16-24(25)32)14-15-29-38-21(4)17-28(5,6)39-29/h11,13-16,19,21,23H,3,8-10,12,17-18H2,1-2,4-7H3/b15-14+/t21?,23-/m0/s1.
What are the key properties of (2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-(3-methoxybut-3-enyl)-6-[(E)-2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-2,3-dihydro-1,4-benzoxazine?
(2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-(3-methoxybut-3-enyl)-6-[(E)-2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 573.52 g/mol, XLogP of 4.84, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-(3-methoxybut-3-enyl)-6-[(E)-2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 144958399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).