3-(methylamino)-N-(3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide

C11H12N4O5S — CID 115993206

IUPAC3-(methylamino)-N-(3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide
SMILESCNc1cccc(S(=O)(=O)Nc2cc(C)no2)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O5S/c1-7-6-10(20-13-7)14-21(18,19)9-5-3-4-8(12-2)11(9)15(16)17/h3-6,12,14H,1-2H3
InChIKeyODPYSJYODOIVMI-UHFFFAOYSA-N
MW312.31 g/mol
LogP1.73
Rot. Bonds5

About 3-(methylamino)-N-(3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide

3-(methylamino)-N-(3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide (PubChem CID 115993206) has the molecular formula C11H12N4O5S and a molecular weight of 312.31 g/mol. Its IUPAC name is 3-(methylamino)-N-(3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-(methylamino)-N-(3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide
PubChem CID115993206
Molecular FormulaC11H12N4O5S
Molecular Weight312.31 g/mol
Exact Mass312.05
IUPAC Name3-(methylamino)-N-(3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide
SMILESCNc1cccc(S(=O)(=O)Nc2cc(C)no2)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O5S/c1-7-6-10(20-13-7)14-21(18,19)9-5-3-4-8(12-2)11(9)15(16)17/h3-6,12,14H,1-2H3
InChIKeyODPYSJYODOIVMI-UHFFFAOYSA-N
XLogP1.73
TPSA127.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 51.73
H-Bond Donors ≤ 52
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

3-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)-2-nitrobenzenesulfonamide
CID 115993230
3-(methylamino)-2-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 115993249
2-amino-N-(3-methyl-1,2-oxazol-5-yl)-4-nitrobenzenesulfonamide
CID 62162658
N-(3-methyl-1,2-oxazol-5-yl)naphthalene-1-sulfonamide
CID 107860458
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
3-(methylamino)-N-(2-methylbutyl)-2-nitrobenzenesulfonamide
CID 115993594
N-(3-methyl-1,2-oxazol-5-yl)-6-oxo-1H-pyridine-3-sulfonamide
CID 43629066
2-(3-hydroxyprop-1-ynyl)-N-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 60824289
5-bromo-2-methyl-N-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 60823742
4-amino-N-(3-methyl-1,2-oxazol-5-yl)naphthalene-1-sulfonamide
CID 115944383
2-amino-N-(3-methyl-1,2-oxazol-5-yl)-5-methylsulfonylbenzenesulfonamide
CID 62162311
3-[[3-(methylamino)-2-nitrophenyl]sulfonylamino]propanamide
CID 115993408

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-N-(3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of 3-(methylamino)-N-(3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide (CID 115993206) is 3-(methylamino)-N-(3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-(methylamino)-N-(3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-(methylamino)-N-(3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide is CNc1cccc(S(=O)(=O)Nc2cc(C)no2)c1[N+](=O)[O-].
What is the InChIKey of 3-(methylamino)-N-(3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide?
The InChIKey is ODPYSJYODOIVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O5S/c1-7-6-10(20-13-7)14-21(18,19)9-5-3-4-8(12-2)11(9)15(16)17/h3-6,12,14H,1-2H3.
What are the key properties of 3-(methylamino)-N-(3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide?
3-(methylamino)-N-(3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide has a molecular weight of 312.31 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-N-(3-methyl-1,2-oxazol-5-yl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115993206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).