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

C13H14FN3O5S — CID 86797955

IUPACN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2cc(F)c(C)c([N+](=O)[O-])c2)oc1C
InChIInChI=1S/C13H14FN3O5S/c1-7-11(14)4-10(5-12(7)17(18)19)23(20,21)15-6-13-16-8(2)9(3)22-13/h4-5,15H,6H2,1-3H3
InChIKeyDMHGLGZLUHNYPE-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.13
Rot. Bonds5

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

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide (PubChem CID 86797955) has the molecular formula C13H14FN3O5S and a molecular weight of 343.34 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide
PubChem CID86797955
Molecular FormulaC13H14FN3O5S
Molecular Weight343.34 g/mol
Exact Mass343.06
IUPAC NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2cc(F)c(C)c([N+](=O)[O-])c2)oc1C
InChIInChI=1S/C13H14FN3O5S/c1-7-11(14)4-10(5-12(7)17(18)19)23(20,21)15-6-13-16-8(2)9(3)22-13/h4-5,15H,6H2,1-3H3
InChIKeyDMHGLGZLUHNYPE-UHFFFAOYSA-N
XLogP2.13
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.13
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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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide (CID 86797955) is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide is Cc1nc(CNS(=O)(=O)c2cc(F)c(C)c([N+](=O)[O-])c2)oc1C.
What is the InChIKey of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide?
The InChIKey is DMHGLGZLUHNYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O5S/c1-7-11(14)4-10(5-12(7)17(18)19)23(20,21)15-6-13-16-8(2)9(3)22-13/h4-5,15H,6H2,1-3H3.
What are the key properties of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide?
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide has a molecular weight of 343.34 g/mol, XLogP of 2.13, 5 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]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 86797955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).