N-(3-methylsulfonylpropyl)-4-nitro-3-propoxyaniline

C13H20N2O5S — CID 63670774

IUPACN-(3-methylsulfonylpropyl)-4-nitro-3-propoxyaniline
SMILESCCCOc1cc(NCCCS(C)(=O)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O5S/c1-3-8-20-13-10-11(5-6-12(13)15(16)17)14-7-4-9-21(2,18)19/h5-6,10,14H,3-4,7-9H2,1-2H3
InChIKeyXLQAABDWCVRITD-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.23
Rot. Bonds9

About N-(3-methylsulfonylpropyl)-4-nitro-3-propoxyaniline

N-(3-methylsulfonylpropyl)-4-nitro-3-propoxyaniline (PubChem CID 63670774) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-(3-methylsulfonylpropyl)-4-nitro-3-propoxyaniline.

Molecular Properties

Compound NameN-(3-methylsulfonylpropyl)-4-nitro-3-propoxyaniline
PubChem CID63670774
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC NameN-(3-methylsulfonylpropyl)-4-nitro-3-propoxyaniline
SMILESCCCOc1cc(NCCCS(C)(=O)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O5S/c1-3-8-20-13-10-11(5-6-12(13)15(16)17)14-7-4-9-21(2,18)19/h5-6,10,14H,3-4,7-9H2,1-2H3
InChIKeyXLQAABDWCVRITD-UHFFFAOYSA-N
XLogP2.23
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-nitro-N-pentyl-3-propoxyaniline
CID 63669901
3-(3-ethoxy-4-nitroanilino)propane-1-sulfonamide
CID 63669790
N-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 61038223
1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine
CID 63731293
2-methyl-1-(4-nitro-3-propoxyanilino)butan-2-ol
CID 65109365
4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-propoxyaniline
CID 106404528
3,4-diethoxy-N-(3-methylsulfonylpropyl)aniline
CID 63191159
N-[[3-(3-methylsulfonylpropoxy)-4-nitrophenyl]methyl]ethanamine
CID 63191055
4-nitro-3-propoxy-N-(pyridin-4-ylmethyl)aniline
CID 63671088
N-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine
CID 63671822
N-(furan-2-ylmethyl)-4-nitro-3-propoxyaniline
CID 63671918
N-(1-methylcyclopropyl)-4-nitro-3-propoxyaniline
CID 113485591

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfonylpropyl)-4-nitro-3-propoxyaniline?
The IUPAC name of N-(3-methylsulfonylpropyl)-4-nitro-3-propoxyaniline (CID 63670774) is N-(3-methylsulfonylpropyl)-4-nitro-3-propoxyaniline.
What is the SMILES notation for N-(3-methylsulfonylpropyl)-4-nitro-3-propoxyaniline?
The canonical SMILES for N-(3-methylsulfonylpropyl)-4-nitro-3-propoxyaniline is CCCOc1cc(NCCCS(C)(=O)=O)ccc1[N+](=O)[O-].
What is the InChIKey of N-(3-methylsulfonylpropyl)-4-nitro-3-propoxyaniline?
The InChIKey is XLQAABDWCVRITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-3-8-20-13-10-11(5-6-12(13)15(16)17)14-7-4-9-21(2,18)19/h5-6,10,14H,3-4,7-9H2,1-2H3.
What are the key properties of N-(3-methylsulfonylpropyl)-4-nitro-3-propoxyaniline?
N-(3-methylsulfonylpropyl)-4-nitro-3-propoxyaniline has a molecular weight of 316.38 g/mol, XLogP of 2.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfonylpropyl)-4-nitro-3-propoxyaniline is sourced from PubChem (CID 63670774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).