[3-(4-hydroxybutoxy)-5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]phenyl]-oxidoazanium

C17H28N2O6S — CID 140918502

IUPAC[3-(4-hydroxybutoxy)-5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]phenyl]-oxidoazanium
SMILESCC(C)(C)OC(=O)N=S(C)(=O)Cc1cc([NH2+][O-])cc(OCCCCO)c1
InChIInChI=1S/C17H28N2O6S/c1-17(2,3)25-16(21)19-26(4,23)12-13-9-14(18-22)11-15(10-13)24-8-6-5-7-20/h9-11,20H,5-8,12,18H2,1-4H3
InChIKeyMQVBBVRIVIYTDG-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.06
Rot. Bonds8

About [3-(4-hydroxybutoxy)-5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]phenyl]-oxidoazanium

[3-(4-hydroxybutoxy)-5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]phenyl]-oxidoazanium (PubChem CID 140918502) has the molecular formula C17H28N2O6S and a molecular weight of 388.49 g/mol. Its IUPAC name is [3-(4-hydroxybutoxy)-5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]phenyl]-oxidoazanium.

Molecular Properties

Compound Name[3-(4-hydroxybutoxy)-5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]phenyl]-oxidoazanium
PubChem CID140918502
Molecular FormulaC17H28N2O6S
Molecular Weight388.49 g/mol
Exact Mass388.17
IUPAC Name[3-(4-hydroxybutoxy)-5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]phenyl]-oxidoazanium
SMILESCC(C)(C)OC(=O)N=S(C)(=O)Cc1cc([NH2+][O-])cc(OCCCCO)c1
InChIInChI=1S/C17H28N2O6S/c1-17(2,3)25-16(21)19-26(4,23)12-13-9-14(18-22)11-15(10-13)24-8-6-5-7-20/h9-11,20H,5-8,12,18H2,1-4H3
InChIKeyMQVBBVRIVIYTDG-UHFFFAOYSA-N
XLogP2.06
TPSA124.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[3-amino-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 171621705
tert-butyl N-[[3-(4-hydroxybutoxy)-5-nitrosophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 155052124
tert-butyl N-[[3-(4-hydroxybutoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 140918521
tert-butyl N-[[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 142438628
propan-2-yl N-[[3-(hydroxyamino)-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 129022717
tert-butyl N-[[3-[(2S)-4-hydroxybutan-2-yl]oxy-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 172547749
[[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamic acid
CID 135346563
tert-butyl N-[[3-amino-5-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoroanilino]butoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 129023717
tert-butyl N-[[3-amino-5-[5-[5-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluoroanilino]pentoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 155263691
methyl 5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]-1-benzofuran-2-carboxylate
CID 168792225
tert-butyl 7-[3,5-bis(hydroxymethyl)phenoxy]heptanoate
CID 168730127
tert-butyl N-[[2-[4-[5-(2-amino-5-fluoro-4-pyridinyl)-2-fluorophenoxy]butoxy]-6-chloro-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 142438638

Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxybutoxy)-5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]phenyl]-oxidoazanium?
The IUPAC name of [3-(4-hydroxybutoxy)-5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]phenyl]-oxidoazanium (CID 140918502) is [3-(4-hydroxybutoxy)-5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]phenyl]-oxidoazanium.
What is the SMILES notation for [3-(4-hydroxybutoxy)-5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]phenyl]-oxidoazanium?
The canonical SMILES for [3-(4-hydroxybutoxy)-5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]phenyl]-oxidoazanium is CC(C)(C)OC(=O)N=S(C)(=O)Cc1cc([NH2+][O-])cc(OCCCCO)c1.
What is the InChIKey of [3-(4-hydroxybutoxy)-5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]phenyl]-oxidoazanium?
The InChIKey is MQVBBVRIVIYTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O6S/c1-17(2,3)25-16(21)19-26(4,23)12-13-9-14(18-22)11-15(10-13)24-8-6-5-7-20/h9-11,20H,5-8,12,18H2,1-4H3.
What are the key properties of [3-(4-hydroxybutoxy)-5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]phenyl]-oxidoazanium?
[3-(4-hydroxybutoxy)-5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]phenyl]-oxidoazanium has a molecular weight of 388.49 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-hydroxybutoxy)-5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]phenyl]-oxidoazanium is sourced from PubChem (CID 140918502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).