tert-butyl N-[[3-(4-hydroxybutoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate

C17H26N2O7S — CID 140918521

IUPACtert-butyl N-[[3-(4-hydroxybutoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=S(C)(=O)Cc1cc(OCCCCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H26N2O7S/c1-17(2,3)26-16(21)18-27(4,24)12-13-9-14(19(22)23)11-15(10-13)25-8-6-5-7-20/h9-11,20H,5-8,12H2,1-4H3
InChIKeyNHVCQITZJLTJLP-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.28
Rot. Bonds8

About tert-butyl N-[[3-(4-hydroxybutoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate

tert-butyl N-[[3-(4-hydroxybutoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 140918521) has the molecular formula C17H26N2O7S and a molecular weight of 402.47 g/mol. Its IUPAC name is tert-butyl N-[[3-(4-hydroxybutoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(4-hydroxybutoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
PubChem CID140918521
Molecular FormulaC17H26N2O7S
Molecular Weight402.47 g/mol
Exact Mass402.15
IUPAC Nametert-butyl N-[[3-(4-hydroxybutoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=S(C)(=O)Cc1cc(OCCCCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H26N2O7S/c1-17(2,3)26-16(21)18-27(4,24)12-13-9-14(19(22)23)11-15(10-13)25-8-6-5-7-20/h9-11,20H,5-8,12H2,1-4H3
InChIKeyNHVCQITZJLTJLP-UHFFFAOYSA-N
XLogP3.28
TPSA128.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 142438628
tert-butyl N-[[3-amino-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 171621705
[[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamic acid
CID 135346563
tert-butyl N-[[3-(4-hydroxybutoxy)-5-nitrosophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 155052124
tert-butyl N-[[3-[(2S)-4-hydroxybutan-2-yl]oxy-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 172547749
3-(3-methoxy-5-nitrophenoxy)propan-1-ol
CID 178030483
propan-2-yl N-[[3-(hydroxyamino)-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 129022717
[3-(2-methoxyethoxy)-5-nitrophenyl]methanol
CID 177331610
tert-butyl N-[[3-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]butyl-(2-nitrophenyl)sulfonylamino]-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 129023305
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
methyl 5-[3-[[(S)-methylsulfinyl]methyl]-5-nitrophenoxy]pentanoate
CID 135346558
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
CID 21077618

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(4-hydroxybutoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of tert-butyl N-[[3-(4-hydroxybutoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate (CID 140918521) is tert-butyl N-[[3-(4-hydroxybutoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(4-hydroxybutoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for tert-butyl N-[[3-(4-hydroxybutoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate is CC(C)(C)OC(=O)N=S(C)(=O)Cc1cc(OCCCCO)cc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[[3-(4-hydroxybutoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is NHVCQITZJLTJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O7S/c1-17(2,3)26-16(21)18-27(4,24)12-13-9-14(19(22)23)11-15(10-13)25-8-6-5-7-20/h9-11,20H,5-8,12H2,1-4H3.
What are the key properties of tert-butyl N-[[3-(4-hydroxybutoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
tert-butyl N-[[3-(4-hydroxybutoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 402.47 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(4-hydroxybutoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 140918521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).