N-[2-[methyl(1,2-oxazol-5-ylmethyl)amino]ethyl]-2-nitrobenzenesulfonamide

C13H16N4O5S — CID 167784679

IUPACN-[2-[methyl(1,2-oxazol-5-ylmethyl)amino]ethyl]-2-nitrobenzenesulfonamide
SMILESCN(CCNS(=O)(=O)c1ccccc1[N+](=O)[O-])Cc1ccno1
InChIInChI=1S/C13H16N4O5S/c1-16(10-11-6-7-14-22-11)9-8-15-23(20,21)13-5-3-2-4-12(13)17(18)19/h2-7,15H,8-10H2,1H3
InChIKeyRSOBXKKGLKCTEK-UHFFFAOYSA-N
MW340.36 g/mol
LogP0.99
Rot. Bonds8

About N-[2-[methyl(1,2-oxazol-5-ylmethyl)amino]ethyl]-2-nitrobenzenesulfonamide

N-[2-[methyl(1,2-oxazol-5-ylmethyl)amino]ethyl]-2-nitrobenzenesulfonamide (PubChem CID 167784679) has the molecular formula C13H16N4O5S and a molecular weight of 340.36 g/mol. Its IUPAC name is N-[2-[methyl(1,2-oxazol-5-ylmethyl)amino]ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[methyl(1,2-oxazol-5-ylmethyl)amino]ethyl]-2-nitrobenzenesulfonamide
PubChem CID167784679
Molecular FormulaC13H16N4O5S
Molecular Weight340.36 g/mol
Exact Mass340.08
IUPAC NameN-[2-[methyl(1,2-oxazol-5-ylmethyl)amino]ethyl]-2-nitrobenzenesulfonamide
SMILESCN(CCNS(=O)(=O)c1ccccc1[N+](=O)[O-])Cc1ccno1
InChIInChI=1S/C13H16N4O5S/c1-16(10-11-6-7-14-22-11)9-8-15-23(20,21)13-5-3-2-4-12(13)17(18)19/h2-7,15H,8-10H2,1H3
InChIKeyRSOBXKKGLKCTEK-UHFFFAOYSA-N
XLogP0.99
TPSA118.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
5-bromo-2-nitro-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 104600366
N-[2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide
CID 87657934
2-nitro-N-[3-[(2-nitrophenyl)sulfonyl-[2-[(2-nitrophenyl)sulfonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 11104964
N-[2-(ethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 119973415
N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 4145930
N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 3322272
2-nitro-N-[2-[6-[2-[(2-nitrophenyl)sulfonylamino]ethyl]-2-pyridinyl]ethyl]benzenesulfonamide
CID 22506600
3-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitrobenzenesulfonamide
CID 115992208
N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-nitrobenzenesulfonamide
CID 22208675
2-nitro-N-(2-phenoxyethyl)benzenesulfonamide
CID 2302768
N-[2-(4-bromocyclohexyl)ethyl]-2-nitrobenzenesulfonamide
CID 171743231

Frequently Asked Questions

What is the IUPAC name of N-[2-[methyl(1,2-oxazol-5-ylmethyl)amino]ethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[methyl(1,2-oxazol-5-ylmethyl)amino]ethyl]-2-nitrobenzenesulfonamide (CID 167784679) is N-[2-[methyl(1,2-oxazol-5-ylmethyl)amino]ethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[methyl(1,2-oxazol-5-ylmethyl)amino]ethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[methyl(1,2-oxazol-5-ylmethyl)amino]ethyl]-2-nitrobenzenesulfonamide is CN(CCNS(=O)(=O)c1ccccc1[N+](=O)[O-])Cc1ccno1.
What is the InChIKey of N-[2-[methyl(1,2-oxazol-5-ylmethyl)amino]ethyl]-2-nitrobenzenesulfonamide?
The InChIKey is RSOBXKKGLKCTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O5S/c1-16(10-11-6-7-14-22-11)9-8-15-23(20,21)13-5-3-2-4-12(13)17(18)19/h2-7,15H,8-10H2,1H3.
What are the key properties of N-[2-[methyl(1,2-oxazol-5-ylmethyl)amino]ethyl]-2-nitrobenzenesulfonamide?
N-[2-[methyl(1,2-oxazol-5-ylmethyl)amino]ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 340.36 g/mol, XLogP of 0.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[methyl(1,2-oxazol-5-ylmethyl)amino]ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 167784679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).