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

C12H13N3O5S — CID 103718668

IUPACN-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
SMILESCc1cnc(CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])o1
InChIInChI=1S/C12H13N3O5S/c1-8-6-14-12(20-8)7-13-10-4-3-9(21(2,18)19)5-11(10)15(16)17/h3-6,13H,7H2,1-2H3
InChIKeyUKGIGFFXMKYQFX-UHFFFAOYSA-N
MW311.32 g/mol
LogP1.91
Rot. Bonds5

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

N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline (PubChem CID 103718668) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
PubChem CID103718668
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC NameN-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
SMILESCc1cnc(CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])o1
InChIInChI=1S/C12H13N3O5S/c1-8-6-14-12(20-8)7-13-10-4-3-9(21(2,18)19)5-11(10)15(16)17/h3-6,13H,7H2,1-2H3
InChIKeyUKGIGFFXMKYQFX-UHFFFAOYSA-N
XLogP1.91
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 51.91
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

N-methyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzamide
CID 103718691
4-chloro-5-fluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 106373673
5-chloro-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitroaniline
CID 106373677
4-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid
CID 106373099
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-nitroquinolin-4-amine
CID 106373840
N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 63239117
4-(azepan-1-ylsulfonyl)-N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 133342106
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline
CID 133342087
2,3-difluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-6-nitroaniline
CID 106373830
4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62351026
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
(2S)-2-methyl-1-(4-methylsulfonyl-2-nitroanilino)butan-2-ol
CID 94797049

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline (CID 103718668) is N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline is Cc1cnc(CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])o1.
What is the InChIKey of N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline?
The InChIKey is UKGIGFFXMKYQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S/c1-8-6-14-12(20-8)7-13-10-4-3-9(21(2,18)19)5-11(10)15(16)17/h3-6,13H,7H2,1-2H3.
What are the key properties of N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline?
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline has a molecular weight of 311.32 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 103718668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).