N-(3,6-dimethyl-1,2-benzoxazol-5-yl)-4-nitrobenzenesulfonamide

C15H13N3O5S — CID 141414514

IUPACN-(3,6-dimethyl-1,2-benzoxazol-5-yl)-4-nitrobenzenesulfonamide
SMILESCc1cc2onc(C)c2cc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13N3O5S/c1-9-7-15-13(10(2)16-23-15)8-14(9)17-24(21,22)12-5-3-11(4-6-12)18(19)20/h3-8,17H,1-2H3
InChIKeyHHDVSMFZKYIAIX-UHFFFAOYSA-N
MW347.35 g/mol
LogP3.15
Rot. Bonds4

About N-(3,6-dimethyl-1,2-benzoxazol-5-yl)-4-nitrobenzenesulfonamide

N-(3,6-dimethyl-1,2-benzoxazol-5-yl)-4-nitrobenzenesulfonamide (PubChem CID 141414514) has the molecular formula C15H13N3O5S and a molecular weight of 347.35 g/mol. Its IUPAC name is N-(3,6-dimethyl-1,2-benzoxazol-5-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3,6-dimethyl-1,2-benzoxazol-5-yl)-4-nitrobenzenesulfonamide
PubChem CID141414514
Molecular FormulaC15H13N3O5S
Molecular Weight347.35 g/mol
Exact Mass347.06
IUPAC NameN-(3,6-dimethyl-1,2-benzoxazol-5-yl)-4-nitrobenzenesulfonamide
SMILESCc1cc2onc(C)c2cc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13N3O5S/c1-9-7-15-13(10(2)16-23-15)8-14(9)17-24(21,22)12-5-3-11(4-6-12)18(19)20/h3-8,17H,1-2H3
InChIKeyHHDVSMFZKYIAIX-UHFFFAOYSA-N
XLogP3.15
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3,6-dimethyl-1,2-benzoxazol-5-yl)ethanesulfonamide
CID 141414520
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-nitrobenzenesulfonamide
CID 18617344
N-(5-fluoro-2-methylphenyl)-4-nitrobenzenesulfonamide
CID 7514342
N-(2,4-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2711951
4-nitro-N-(2,3,5,6-tetramethylphenyl)benzenesulfonamide
CID 101434435
N-(5-methyl-1,2-oxazol-3-yl)-4-(4-nitrophenoxy)benzenesulfonamide
CID 2907889
3,4-dimethyl-N-(2-methyl-4-nitrophenyl)benzenesulfonamide
CID 22774279
N-(2-methyl-5-nitrophenyl)-4-propan-2-ylbenzenesulfonamide
CID 7938611
4-ethyl-N-(2-methyl-4-nitrophenyl)benzenesulfonamide
CID 2840601
4-nitro-N-(2,3,4,6-tetramethylphenyl)benzenesulfonamide
CID 101434437
4-nitro-N-(2,3,4,5,6-pentamethylphenyl)benzenesulfonamide
CID 101434436
N-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 141414508

Frequently Asked Questions

What is the IUPAC name of N-(3,6-dimethyl-1,2-benzoxazol-5-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(3,6-dimethyl-1,2-benzoxazol-5-yl)-4-nitrobenzenesulfonamide (CID 141414514) is N-(3,6-dimethyl-1,2-benzoxazol-5-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3,6-dimethyl-1,2-benzoxazol-5-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(3,6-dimethyl-1,2-benzoxazol-5-yl)-4-nitrobenzenesulfonamide is Cc1cc2onc(C)c2cc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(3,6-dimethyl-1,2-benzoxazol-5-yl)-4-nitrobenzenesulfonamide?
The InChIKey is HHDVSMFZKYIAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5S/c1-9-7-15-13(10(2)16-23-15)8-14(9)17-24(21,22)12-5-3-11(4-6-12)18(19)20/h3-8,17H,1-2H3.
What are the key properties of N-(3,6-dimethyl-1,2-benzoxazol-5-yl)-4-nitrobenzenesulfonamide?
N-(3,6-dimethyl-1,2-benzoxazol-5-yl)-4-nitrobenzenesulfonamide has a molecular weight of 347.35 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,6-dimethyl-1,2-benzoxazol-5-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 141414514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).