N-(3-ethoxypropyl)-1-(3-nitrophenyl)methanesulfonamide

C12H18N2O5S — CID 92680389

IUPACN-(3-ethoxypropyl)-1-(3-nitrophenyl)methanesulfonamide
SMILESCCOCCCNS(=O)(=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O5S/c1-2-19-8-4-7-13-20(17,18)10-11-5-3-6-12(9-11)14(15)16/h3,5-6,9,13H,2,4,7-8,10H2,1H3
InChIKeyGQXMMSYDYOUURZ-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.44
Rot. Bonds9

About N-(3-ethoxypropyl)-1-(3-nitrophenyl)methanesulfonamide

N-(3-ethoxypropyl)-1-(3-nitrophenyl)methanesulfonamide (PubChem CID 92680389) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-1-(3-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-1-(3-nitrophenyl)methanesulfonamide
PubChem CID92680389
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC NameN-(3-ethoxypropyl)-1-(3-nitrophenyl)methanesulfonamide
SMILESCCOCCCNS(=O)(=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O5S/c1-2-19-8-4-7-13-20(17,18)10-11-5-3-6-12(9-11)14(15)16/h3,5-6,9,13H,2,4,7-8,10H2,1H3
InChIKeyGQXMMSYDYOUURZ-UHFFFAOYSA-N
XLogP1.44
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(3-aminophenyl)-N-(3-ethoxypropyl)methanesulfonamide
CID 43256176
N-[2-(dimethylamino)ethyl]-1-(3-nitrophenyl)methanesulfonamide
CID 76850007
N-[3-(2-methoxyphenyl)propyl]-1-(3-nitrophenyl)methanesulfonamide
CID 99955697
N-[(4-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide
CID 92672171
N-[3-(2-ethylpiperidin-1-yl)propyl]-1-(3-nitrophenyl)methanesulfonamide
CID 132762139
1-(3-ethoxypropyl)-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111224265
N-(2,4-dimethylpentan-3-yl)-1-(3-nitrophenyl)methanesulfonamide
CID 92673912
3-[(3-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine
CID 62341856
N-[(3-nitrophenyl)methylsulfamoyl]ethanamine
CID 59372566
1-(3-nitrophenyl)-N-(2-phenylpropyl)methanesulfonamide
CID 133235825
1-(3-nitrophenyl)-N-(2,4,6-trimethylphenyl)methanesulfonamide
CID 92682818
ethyl 3-[(3-nitrophenyl)methylsulfonylamino]benzoate
CID 28636555

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-1-(3-nitrophenyl)methanesulfonamide?
The IUPAC name of N-(3-ethoxypropyl)-1-(3-nitrophenyl)methanesulfonamide (CID 92680389) is N-(3-ethoxypropyl)-1-(3-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-(3-ethoxypropyl)-1-(3-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-(3-ethoxypropyl)-1-(3-nitrophenyl)methanesulfonamide is CCOCCCNS(=O)(=O)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-ethoxypropyl)-1-(3-nitrophenyl)methanesulfonamide?
The InChIKey is GQXMMSYDYOUURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-2-19-8-4-7-13-20(17,18)10-11-5-3-6-12(9-11)14(15)16/h3,5-6,9,13H,2,4,7-8,10H2,1H3.
What are the key properties of N-(3-ethoxypropyl)-1-(3-nitrophenyl)methanesulfonamide?
N-(3-ethoxypropyl)-1-(3-nitrophenyl)methanesulfonamide has a molecular weight of 302.35 g/mol, XLogP of 1.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-1-(3-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 92680389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).