4-methoxy-N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]benzenesulfonamide

C13H17N5O5S — CID 31667015

IUPAC4-methoxy-N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCNc2c([N+](=O)[O-])ncn2C)cc1
InChIInChI=1S/C13H17N5O5S/c1-17-9-15-13(18(19)20)12(17)14-7-8-16-24(21,22)11-5-3-10(23-2)4-6-11/h3-6,9,14,16H,7-8H2,1-2H3
InChIKeyXICBWVFFHCRYSP-UHFFFAOYSA-N
MW355.38 g/mol
LogP0.73
Rot. Bonds8

About 4-methoxy-N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]benzenesulfonamide

4-methoxy-N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]benzenesulfonamide (PubChem CID 31667015) has the molecular formula C13H17N5O5S and a molecular weight of 355.38 g/mol. Its IUPAC name is 4-methoxy-N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]benzenesulfonamide
PubChem CID31667015
Molecular FormulaC13H17N5O5S
Molecular Weight355.38 g/mol
Exact Mass355.10
IUPAC Name4-methoxy-N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCNc2c([N+](=O)[O-])ncn2C)cc1
InChIInChI=1S/C13H17N5O5S/c1-17-9-15-13(18(19)20)12(17)14-7-8-16-24(21,22)11-5-3-10(23-2)4-6-11/h3-6,9,14,16H,7-8H2,1-2H3
InChIKeyXICBWVFFHCRYSP-UHFFFAOYSA-N
XLogP0.73
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-5-nitroimidazol-4-amine
CID 18095511
2-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethoxy]ethanol
CID 60677592
N-[2-(2-fluorophenyl)ethyl]-3-methyl-5-nitroimidazol-4-amine
CID 18095737
4-methoxy-N-[3-[(4-methoxyphenyl)sulfonylamino]propyl]benzenesulfonamide
CID 2164945
N-[2-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-yl]methanesulfonamide
CID 63860944
N-(2-but-3-enoxyethyl)-3-methyl-5-nitroimidazol-4-amine
CID 113338968
N-but-2-ynyl-3-methyl-5-nitroimidazol-4-amine
CID 115903968
N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 2055080
4-methoxy-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62663524
4-methoxy-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 110721099
N-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide
CID 44754453
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide
CID 42267548

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]benzenesulfonamide (CID 31667015) is 4-methoxy-N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCNc2c([N+](=O)[O-])ncn2C)cc1.
What is the InChIKey of 4-methoxy-N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is XICBWVFFHCRYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O5S/c1-17-9-15-13(18(19)20)12(17)14-7-8-16-24(21,22)11-5-3-10(23-2)4-6-11/h3-6,9,14,16H,7-8H2,1-2H3.
What are the key properties of 4-methoxy-N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]benzenesulfonamide?
4-methoxy-N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 355.38 g/mol, XLogP of 0.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 31667015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).