propan-2-yl N-[[3-(hydroxyamino)-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate

C16H26N2O6S — CID 129022717

IUPACpropan-2-yl N-[[3-(hydroxyamino)-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)OC(=O)N=S(C)(=O)Cc1cc(NO)cc(OCCCCO)c1
InChIInChI=1S/C16H26N2O6S/c1-12(2)24-16(20)18-25(3,22)11-13-8-14(17-21)10-15(9-13)23-7-5-4-6-19/h8-10,12,17,19,21H,4-7,11H2,1-3H3
InChIKeyJOOAPZGLODHSBN-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.78
Rot. Bonds9

About propan-2-yl N-[[3-(hydroxyamino)-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate

propan-2-yl N-[[3-(hydroxyamino)-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 129022717) has the molecular formula C16H26N2O6S and a molecular weight of 374.46 g/mol. Its IUPAC name is propan-2-yl N-[[3-(hydroxyamino)-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[[3-(hydroxyamino)-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
PubChem CID129022717
Molecular FormulaC16H26N2O6S
Molecular Weight374.46 g/mol
Exact Mass374.15
IUPAC Namepropan-2-yl N-[[3-(hydroxyamino)-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)OC(=O)N=S(C)(=O)Cc1cc(NO)cc(OCCCCO)c1
InChIInChI=1S/C16H26N2O6S/c1-12(2)24-16(20)18-25(3,22)11-13-8-14(17-21)10-15(9-13)23-7-5-4-6-19/h8-10,12,17,19,21H,4-7,11H2,1-3H3
InChIKeyJOOAPZGLODHSBN-UHFFFAOYSA-N
XLogP2.78
TPSA117.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
[3-(4-hydroxybutoxy)-5-[[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]methyl]phenyl]-oxidoazanium
CID 140918502
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
[[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
N-[3-(5-hydroxypentoxy)phenyl]acetamide
CID 62229002
propan-2-yl (2S)-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-methylpropanoate
CID 147302084
1-[3,5-bis(3-hydroxypropoxy)phenyl]ethanone
CID 118893996
6-(4-methylsulfonylphenoxy)hexan-1-ol
CID 107705402
4-(3-methylsulfonylphenoxy)butan-1-ol
CID 43612928

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[[3-(hydroxyamino)-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of propan-2-yl N-[[3-(hydroxyamino)-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate (CID 129022717) is propan-2-yl N-[[3-(hydroxyamino)-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for propan-2-yl N-[[3-(hydroxyamino)-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for propan-2-yl N-[[3-(hydroxyamino)-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate is CC(C)OC(=O)N=S(C)(=O)Cc1cc(NO)cc(OCCCCO)c1.
What is the InChIKey of propan-2-yl N-[[3-(hydroxyamino)-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is JOOAPZGLODHSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O6S/c1-12(2)24-16(20)18-25(3,22)11-13-8-14(17-21)10-15(9-13)23-7-5-4-6-19/h8-10,12,17,19,21H,4-7,11H2,1-3H3.
What are the key properties of propan-2-yl N-[[3-(hydroxyamino)-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
propan-2-yl N-[[3-(hydroxyamino)-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 374.46 g/mol, XLogP of 2.78, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[[3-(hydroxyamino)-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 129022717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).