N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-sulfanylbutanamide

C13H18N2O5S — CID 89253886

IUPACN-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-sulfanylbutanamide
SMILESCOc1cc(CNC(=O)CCCS)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H18N2O5S/c1-19-11-6-9(8-14-13(16)4-3-5-21)10(15(17)18)7-12(11)20-2/h6-7,21H,3-5,8H2,1-2H3,(H,14,16)
InChIKeyKJOCVSJRTCADEQ-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.94
Rot. Bonds8

About N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-sulfanylbutanamide

N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-sulfanylbutanamide (PubChem CID 89253886) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-sulfanylbutanamide.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-sulfanylbutanamide
PubChem CID89253886
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC NameN-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-sulfanylbutanamide
SMILESCOc1cc(CNC(=O)CCCS)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H18N2O5S/c1-19-11-6-9(8-14-13(16)4-3-5-21)10(15(17)18)7-12(11)20-2/h6-7,21H,3-5,8H2,1-2H3,(H,14,16)
InChIKeyKJOCVSJRTCADEQ-UHFFFAOYSA-N
XLogP1.94
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate
CID 163504396
3-amino-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide
CID 119274215
ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methylamino]propanoate
CID 3985302
N-[(4,5-dimethoxy-2-nitrophenyl)methyl]propan-2-amine;oxalic acid
CID 90486184
N-[(4-methoxy-2-nitro-5-propoxyphenyl)methyl]ethanamine
CID 112720449
N,N'-bis[(2-chloro-4,5-dimethoxyphenyl)methyl]octanediamide
CID 54786049
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
2-(4,5-diethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate;3-sulfanylpropyl 3-(4,5-diethoxy-2-nitrophenyl)propanoate;3-sulfanylpropyl 3-(4,5-dimethoxy-2-nitrophenyl)propanoate
CID 163504394
1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
CID 83008688
CID 144773362
CID 144773362
chloro 2-(4,5-dimethoxy-2-nitrophenyl)acetate
CID 66825141
3-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
CID 120913188

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-sulfanylbutanamide?
The IUPAC name of N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-sulfanylbutanamide (CID 89253886) is N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-sulfanylbutanamide.
What is the SMILES notation for N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-sulfanylbutanamide?
The canonical SMILES for N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-sulfanylbutanamide is COc1cc(CNC(=O)CCCS)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-sulfanylbutanamide?
The InChIKey is KJOCVSJRTCADEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-19-11-6-9(8-14-13(16)4-3-5-21)10(15(17)18)7-12(11)20-2/h6-7,21H,3-5,8H2,1-2H3,(H,14,16).
What are the key properties of N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-sulfanylbutanamide?
N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-sulfanylbutanamide has a molecular weight of 314.36 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-sulfanylbutanamide is sourced from PubChem (CID 89253886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).