N-(3-methoxypropyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide

C10H18N4O5S — CID 73331789

IUPACN-(3-methoxypropyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide
SMILESCOCCCNS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C10H18N4O5S/c1-9-11-8-10(14(15)16)13(9)5-7-20(17,18)12-4-3-6-19-2/h8,12H,3-7H2,1-2H3
InChIKeyOKIFWBWSXKXCJY-UHFFFAOYSA-N
MW306.34 g/mol
LogP0.06
Rot. Bonds9

About N-(3-methoxypropyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide

N-(3-methoxypropyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide (PubChem CID 73331789) has the molecular formula C10H18N4O5S and a molecular weight of 306.34 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide
PubChem CID73331789
Molecular FormulaC10H18N4O5S
Molecular Weight306.34 g/mol
Exact Mass306.10
IUPAC NameN-(3-methoxypropyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide
SMILESCOCCCNS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C10H18N4O5S/c1-9-11-8-10(14(15)16)13(9)5-7-20(17,18)12-4-3-6-19-2/h8,12H,3-7H2,1-2H3
InChIKeyOKIFWBWSXKXCJY-UHFFFAOYSA-N
XLogP0.06
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 50.06
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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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide?
The IUPAC name of N-(3-methoxypropyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide (CID 73331789) is N-(3-methoxypropyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide?
The canonical SMILES for N-(3-methoxypropyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide is COCCCNS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of N-(3-methoxypropyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide?
The InChIKey is OKIFWBWSXKXCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O5S/c1-9-11-8-10(14(15)16)13(9)5-7-20(17,18)12-4-3-6-19-2/h8,12H,3-7H2,1-2H3.
What are the key properties of N-(3-methoxypropyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide?
N-(3-methoxypropyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide has a molecular weight of 306.34 g/mol, XLogP of 0.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide is sourced from PubChem (CID 73331789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).