4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine

C15H20N4O4S — CID 144873253

IUPAC4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine
SMILESCCOc1nn(CC)cc1S(=O)(=O)N1CCOc2ccc(N)cc21
InChIInChI=1S/C15H20N4O4S/c1-3-18-10-14(15(17-18)22-4-2)24(20,21)19-7-8-23-13-6-5-11(16)9-12(13)19/h5-6,9-10H,3-4,7-8,16H2,1-2H3
InChIKeyZZMGFPBKVVSYDP-UHFFFAOYSA-N
MW352.42 g/mol
LogP1.47
Rot. Bonds5

About 4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine

4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine (PubChem CID 144873253) has the molecular formula C15H20N4O4S and a molecular weight of 352.42 g/mol. Its IUPAC name is 4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine.

Molecular Properties

Compound Name4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine
PubChem CID144873253
Molecular FormulaC15H20N4O4S
Molecular Weight352.42 g/mol
Exact Mass352.12
IUPAC Name4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine
SMILESCCOc1nn(CC)cc1S(=O)(=O)N1CCOc2ccc(N)cc21
InChIInChI=1S/C15H20N4O4S/c1-3-18-10-14(15(17-18)22-4-2)24(20,21)19-7-8-23-13-6-5-11(16)9-12(13)19/h5-6,9-10H,3-4,7-8,16H2,1-2H3
InChIKeyZZMGFPBKVVSYDP-UHFFFAOYSA-N
XLogP1.47
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine
CID 144873299
N-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]formamide
CID 144873395
4-(4-ethoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 110639260
3-[(2S)-6-[(E)-2-(4-chlorophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 129278650
3-[6-[2-(2,6-dichlorophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 123764571
methyl 3-[(2S)-6-[(E)-2-(4-cyanophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
CID 129293177
6-(cyclohexylidenemethyl)-4-[[2-ethoxy-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazine;propanoic acid
CID 144958375
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-[(2,2,2-trifluoroethylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 129168853
3-[6-[2-[2-chloro-6-(difluoromethyl)phenyl]ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 129278235
6-methyl-4-(2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 110639263
methyl 3-[(2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
CID 129293167
4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline
CID 61112339

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine?
The IUPAC name of 4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine (CID 144873253) is 4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine.
What is the SMILES notation for 4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine?
The canonical SMILES for 4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine is CCOc1nn(CC)cc1S(=O)(=O)N1CCOc2ccc(N)cc21.
What is the InChIKey of 4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine?
The InChIKey is ZZMGFPBKVVSYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4S/c1-3-18-10-14(15(17-18)22-4-2)24(20,21)19-7-8-23-13-6-5-11(16)9-12(13)19/h5-6,9-10H,3-4,7-8,16H2,1-2H3.
What are the key properties of 4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine?
4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine has a molecular weight of 352.42 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine is sourced from PubChem (CID 144873253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).