N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)methanesulfonamide

C13H15N3O5S — CID 86825318

IUPACN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)methanesulfonamide
SMILESCc1nc(CNS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)oc1C
InChIInChI=1S/C13H15N3O5S/c1-9-10(2)21-13(15-9)7-14-22(19,20)8-11-3-5-12(6-4-11)16(17)18/h3-6,14H,7-8H2,1-2H3
InChIKeyJQVQJVIXRYFDOQ-UHFFFAOYSA-N
MW325.35 g/mol
LogP1.82
Rot. Bonds6

About N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)methanesulfonamide

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)methanesulfonamide (PubChem CID 86825318) has the molecular formula C13H15N3O5S and a molecular weight of 325.35 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)methanesulfonamide
PubChem CID86825318
Molecular FormulaC13H15N3O5S
Molecular Weight325.35 g/mol
Exact Mass325.07
IUPAC NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)methanesulfonamide
SMILESCc1nc(CNS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)oc1C
InChIInChI=1S/C13H15N3O5S/c1-9-10(2)21-13(15-9)7-14-22(19,20)8-11-3-5-12(6-4-11)16(17)18/h3-6,14H,7-8H2,1-2H3
InChIKeyJQVQJVIXRYFDOQ-UHFFFAOYSA-N
XLogP1.82
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)ethanamine
CID 106370518
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-5-nitroaniline
CID 103726722
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline
CID 103623972
N-[(4-nitrophenyl)methyl]ethanesulfonamide
CID 47372696
1-(4-nitrophenyl)-N-prop-2-ynylmethanesulfonamide
CID 58956310
N-[(5-methyl-4-phenyl-1,3-oxazol-2-yl)methyl]-1-phenylmethanesulfonamide
CID 110666401
2-[(4-nitrophenyl)methylsulfonylamino]ethanesulfonamide
CID 61132756
1-(4-nitrophenyl)-N-pentan-3-ylmethanesulfonamide
CID 47164690
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-hydroxypropane-1-sulfonamide
CID 106377949
N-(2-aminopropyl)-1-(4-nitrophenyl)methanesulfonamide
CID 63732751
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-fluoro-4-nitrophenyl)methanamine
CID 106372979
N-[(2,5-dimethylfuran-3-yl)methyl]-4-nitrobenzenesulfonamide
CID 90536192

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)methanesulfonamide?
The IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)methanesulfonamide (CID 86825318) is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)methanesulfonamide is Cc1nc(CNS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)oc1C.
What is the InChIKey of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)methanesulfonamide?
The InChIKey is JQVQJVIXRYFDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5S/c1-9-10(2)21-13(15-9)7-14-22(19,20)8-11-3-5-12(6-4-11)16(17)18/h3-6,14H,7-8H2,1-2H3.
What are the key properties of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)methanesulfonamide?
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)methanesulfonamide has a molecular weight of 325.35 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(4-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 86825318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).