N-[4-(dimethylamino)-2-nitrophenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C13H16N4O5S — CID 11638672

IUPACN-[4-(dimethylamino)-2-nitrophenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)Nc1ccc(N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O5S/c1-8-13(9(2)22-14-8)23(20,21)15-11-6-5-10(16(3)4)7-12(11)17(18)19/h5-7,15H,1-4H3
InChIKeySOGVNHGEIDNYDW-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.07
Rot. Bonds5

About N-[4-(dimethylamino)-2-nitrophenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[4-(dimethylamino)-2-nitrophenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 11638672) has the molecular formula C13H16N4O5S and a molecular weight of 340.36 g/mol. Its IUPAC name is N-[4-(dimethylamino)-2-nitrophenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-2-nitrophenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID11638672
Molecular FormulaC13H16N4O5S
Molecular Weight340.36 g/mol
Exact Mass340.08
IUPAC NameN-[4-(dimethylamino)-2-nitrophenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)Nc1ccc(N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O5S/c1-8-13(9(2)22-14-8)23(20,21)15-11-6-5-10(16(3)4)7-12(11)17(18)19/h5-7,15H,1-4H3
InChIKeySOGVNHGEIDNYDW-UHFFFAOYSA-N
XLogP2.07
TPSA118.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.07
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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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-2-nitrophenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[4-(dimethylamino)-2-nitrophenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 11638672) is N-[4-(dimethylamino)-2-nitrophenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[4-(dimethylamino)-2-nitrophenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[4-(dimethylamino)-2-nitrophenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)Nc1ccc(N(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(dimethylamino)-2-nitrophenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is SOGVNHGEIDNYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O5S/c1-8-13(9(2)22-14-8)23(20,21)15-11-6-5-10(16(3)4)7-12(11)17(18)19/h5-7,15H,1-4H3.
What are the key properties of N-[4-(dimethylamino)-2-nitrophenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
N-[4-(dimethylamino)-2-nitrophenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 340.36 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-2-nitrophenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 11638672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).