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

C11H12N4O5S — CID 62150924

IUPAC4-(methylamino)-N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzenesulfonamide
SMILESCNc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O5S/c1-7-5-11(13-20-7)14-21(18,19)8-3-4-9(12-2)10(6-8)15(16)17/h3-6,12H,1-2H3,(H,13,14)
InChIKeyTXPCFAIBWRZCMS-UHFFFAOYSA-N
MW312.31 g/mol
LogP1.73
Rot. Bonds5

About 4-(methylamino)-N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzenesulfonamide

4-(methylamino)-N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzenesulfonamide (PubChem CID 62150924) has the molecular formula C11H12N4O5S and a molecular weight of 312.31 g/mol. Its IUPAC name is 4-(methylamino)-N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(methylamino)-N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzenesulfonamide
PubChem CID62150924
Molecular FormulaC11H12N4O5S
Molecular Weight312.31 g/mol
Exact Mass312.05
IUPAC Name4-(methylamino)-N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzenesulfonamide
SMILESCNc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O5S/c1-7-5-11(13-20-7)14-21(18,19)8-3-4-9(12-2)10(6-8)15(16)17/h3-6,12H,1-2H3,(H,13,14)
InChIKeyTXPCFAIBWRZCMS-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

N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzenesulfonamide
CID 694816
4-(methylamino)-3-nitro-N-(1,2-oxazol-4-yl)benzenesulfonamide
CID 62914714
2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzenesulfonamide
CID 71998056
N-(5-methyl-1,2-oxazol-3-yl)-4-(4-nitrophenoxy)benzenesulfonamide
CID 2907889
N-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62150216
4-bromo-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 670321
CID 57350054
CID 57350054
3,6-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzenesulfonamide
CID 91652653
5-amino-N-(5-methyl-1,2-oxazol-3-yl)-4-nitrothiophene-2-sulfonamide
CID 80746501
4-(ethylamino)-3-nitro-N-(1,2-oxazol-3-yl)benzenesulfonamide
CID 62904139
4-(methanesulfonamido)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 2446459
4-(chloroamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 162345507

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(methylamino)-N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzenesulfonamide (CID 62150924) is 4-(methylamino)-N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(methylamino)-N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(methylamino)-N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzenesulfonamide is CNc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(methylamino)-N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzenesulfonamide?
The InChIKey is TXPCFAIBWRZCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O5S/c1-7-5-11(13-20-7)14-21(18,19)8-3-4-9(12-2)10(6-8)15(16)17/h3-6,12H,1-2H3,(H,13,14).
What are the key properties of 4-(methylamino)-N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzenesulfonamide?
4-(methylamino)-N-(5-methyl-1,2-oxazol-3-yl)-3-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 4-(methylamino)-N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 62150924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).