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

C14H17N3O5S — CID 86806041

IUPACN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-methylsulfonyl-4-nitroaniline
SMILESCc1noc(C)c1CN(C)c1ccc([N+](=O)[O-])cc1S(C)(=O)=O
InChIInChI=1S/C14H17N3O5S/c1-9-12(10(2)22-15-9)8-16(3)13-6-5-11(17(18)19)7-14(13)23(4,20)21/h5-7H,8H2,1-4H3
InChIKeyRMRVWBXIMUUMMW-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.24
Rot. Bonds5

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

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-methylsulfonyl-4-nitroaniline (PubChem CID 86806041) has the molecular formula C14H17N3O5S and a molecular weight of 339.37 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-methylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-methylsulfonyl-4-nitroaniline
PubChem CID86806041
Molecular FormulaC14H17N3O5S
Molecular Weight339.37 g/mol
Exact Mass339.09
IUPAC NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-methylsulfonyl-4-nitroaniline
SMILESCc1noc(C)c1CN(C)c1ccc([N+](=O)[O-])cc1S(C)(=O)=O
InChIInChI=1S/C14H17N3O5S/c1-9-12(10(2)22-15-9)8-16(3)13-6-5-11(17(18)19)7-14(13)23(4,20)21/h5-7H,8H2,1-4H3
InChIKeyRMRVWBXIMUUMMW-UHFFFAOYSA-N
XLogP2.24
TPSA106.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-methylsulfonyl-4-nitroaniline?
The IUPAC name of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-methylsulfonyl-4-nitroaniline (CID 86806041) is N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-methylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-methylsulfonyl-4-nitroaniline?
The canonical SMILES for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-methylsulfonyl-4-nitroaniline is Cc1noc(C)c1CN(C)c1ccc([N+](=O)[O-])cc1S(C)(=O)=O.
What is the InChIKey of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-methylsulfonyl-4-nitroaniline?
The InChIKey is RMRVWBXIMUUMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5S/c1-9-12(10(2)22-15-9)8-16(3)13-6-5-11(17(18)19)7-14(13)23(4,20)21/h5-7H,8H2,1-4H3.
What are the key properties of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-methylsulfonyl-4-nitroaniline?
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-methylsulfonyl-4-nitroaniline has a molecular weight of 339.37 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-methylsulfonyl-4-nitroaniline is sourced from PubChem (CID 86806041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).