1-[(1-ethoxy-4-methyl-1-oxohept-5-en-3-yl)-sulfinoamino]-4-methylbenzene

C17H25NO4S — CID 175130510

IUPAC1-[(1-ethoxy-4-methyl-1-oxohept-5-en-3-yl)-sulfinoamino]-4-methylbenzene
SMILESCC=CC(C)C(CC(=O)OCC)N(c1ccc(C)cc1)S(=O)O
InChIInChI=1S/C17H25NO4S/c1-5-7-14(4)16(12-17(19)22-6-2)18(23(20)21)15-10-8-13(3)9-11-15/h5,7-11,14,16H,6,12H2,1-4H3,(H,20,21)
InChIKeyCAUPIZBHPKIVRY-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.47
Rot. Bonds8

About 1-[(1-ethoxy-4-methyl-1-oxohept-5-en-3-yl)-sulfinoamino]-4-methylbenzene

1-[(1-ethoxy-4-methyl-1-oxohept-5-en-3-yl)-sulfinoamino]-4-methylbenzene (PubChem CID 175130510) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-[(1-ethoxy-4-methyl-1-oxohept-5-en-3-yl)-sulfinoamino]-4-methylbenzene.

Molecular Properties

Compound Name1-[(1-ethoxy-4-methyl-1-oxohept-5-en-3-yl)-sulfinoamino]-4-methylbenzene
PubChem CID175130510
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name1-[(1-ethoxy-4-methyl-1-oxohept-5-en-3-yl)-sulfinoamino]-4-methylbenzene
SMILESCC=CC(C)C(CC(=O)OCC)N(c1ccc(C)cc1)S(=O)O
InChIInChI=1S/C17H25NO4S/c1-5-7-14(4)16(12-17(19)22-6-2)18(23(20)21)15-10-8-13(3)9-11-15/h5,7-11,14,16H,6,12H2,1-4H3,(H,20,21)
InChIKeyCAUPIZBHPKIVRY-UHFFFAOYSA-N
XLogP3.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(Dimethylamino)benzyl]isonipecotic acid ethyl ester
CID 763998
Ethyl 3-[4-(dihexadecylamino)phenyl]propanoate
CID 44279785
hexanedioic acid;2-[N-(2-hydroxyethyl)-4-methylanilino]ethanol
CID 170852974
Butyl 3-[4-(p-tolyl)piperazin-1-yl]propanoate
CID 417146
ethyl (R)-3-[4-(trifluoromethyl) phenylamino]-pentanoate
CID 57888577
ethyl (3S)-3-[4-(trifluoromethyl)anilino]pentanoate
CID 57888592
Ethyl 3-[4-(trifluoromethyl)anilino]pentanoate
CID 76725053
ethyl 5,6-bis(ethenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyridine-3-carboxylate
CID 163236001
Ethyl 3-(4-methylanilino)butanoate
CID 11775685
Ethyl 1-(4-methylphenyl)piperidine-3-carboxylate
CID 46929178
2-(1-methoxycarbonyl-2H-quinolin-2-yl)pentanoic acid
CID 135019848
(2R)-2-[(2R)-1-methoxycarbonyl-2H-quinolin-2-yl]pentanoic acid
CID 139190302

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethoxy-4-methyl-1-oxohept-5-en-3-yl)-sulfinoamino]-4-methylbenzene?
The IUPAC name of 1-[(1-ethoxy-4-methyl-1-oxohept-5-en-3-yl)-sulfinoamino]-4-methylbenzene (CID 175130510) is 1-[(1-ethoxy-4-methyl-1-oxohept-5-en-3-yl)-sulfinoamino]-4-methylbenzene.
What is the SMILES notation for 1-[(1-ethoxy-4-methyl-1-oxohept-5-en-3-yl)-sulfinoamino]-4-methylbenzene?
The canonical SMILES for 1-[(1-ethoxy-4-methyl-1-oxohept-5-en-3-yl)-sulfinoamino]-4-methylbenzene is CC=CC(C)C(CC(=O)OCC)N(c1ccc(C)cc1)S(=O)O.
What is the InChIKey of 1-[(1-ethoxy-4-methyl-1-oxohept-5-en-3-yl)-sulfinoamino]-4-methylbenzene?
The InChIKey is CAUPIZBHPKIVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-5-7-14(4)16(12-17(19)22-6-2)18(23(20)21)15-10-8-13(3)9-11-15/h5,7-11,14,16H,6,12H2,1-4H3,(H,20,21).
What are the key properties of 1-[(1-ethoxy-4-methyl-1-oxohept-5-en-3-yl)-sulfinoamino]-4-methylbenzene?
1-[(1-ethoxy-4-methyl-1-oxohept-5-en-3-yl)-sulfinoamino]-4-methylbenzene has a molecular weight of 339.46 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethoxy-4-methyl-1-oxohept-5-en-3-yl)-sulfinoamino]-4-methylbenzene is sourced from PubChem (CID 175130510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).