2,3-dimethyl-5-nitro-N-[4-(1,3-oxazol-5-yl)phenyl]benzenesulfonamide

C17H15N3O5S — CID 87008464

IUPAC2,3-dimethyl-5-nitro-N-[4-(1,3-oxazol-5-yl)phenyl]benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(-c3cnco3)cc2)c1C
InChIInChI=1S/C17H15N3O5S/c1-11-7-15(20(21)22)8-17(12(11)2)26(23,24)19-14-5-3-13(4-6-14)16-9-18-10-25-16/h3-10,19H,1-2H3
InChIKeyMMNOICYJDJEBFG-UHFFFAOYSA-N
MW373.39 g/mol
LogP3.67
Rot. Bonds5

About 2,3-dimethyl-5-nitro-N-[4-(1,3-oxazol-5-yl)phenyl]benzenesulfonamide

2,3-dimethyl-5-nitro-N-[4-(1,3-oxazol-5-yl)phenyl]benzenesulfonamide (PubChem CID 87008464) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is 2,3-dimethyl-5-nitro-N-[4-(1,3-oxazol-5-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3-dimethyl-5-nitro-N-[4-(1,3-oxazol-5-yl)phenyl]benzenesulfonamide
PubChem CID87008464
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC Name2,3-dimethyl-5-nitro-N-[4-(1,3-oxazol-5-yl)phenyl]benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(-c3cnco3)cc2)c1C
InChIInChI=1S/C17H15N3O5S/c1-11-7-15(20(21)22)8-17(12(11)2)26(23,24)19-14-5-3-13(4-6-14)16-9-18-10-25-16/h3-10,19H,1-2H3
InChIKeyMMNOICYJDJEBFG-UHFFFAOYSA-N
XLogP3.67
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 53.67
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

4-[(2,3-dimethyl-5-nitrophenyl)sulfonylamino]benzamide
CID 26487023
4-nitro-N-[3-(1,3-oxazol-5-yl)phenyl]benzenesulfonamide
CID 58896227
2,3-dimethyl-5-nitro-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide
CID 24510066
2,3-dimethyl-5-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
CID 26487300
3,4-dichloro-N-[4-(1,3-oxazol-5-yl)phenyl]benzenesulfonamide
CID 2806355
N-(5-chloro-1-methylpyrazol-4-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 126823955
N-[4-[(2,3-dimethyl-5-nitrophenyl)sulfonylamino]phenyl]-2-methoxyacetamide
CID 35542103
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 26488410
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 35544176
N,2,3-trimethyl-5-nitrobenzenesulfonamide
CID 26527022
N-(3-chloro-2-methylphenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 26486969
N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920673

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-nitro-N-[4-(1,3-oxazol-5-yl)phenyl]benzenesulfonamide?
The IUPAC name of 2,3-dimethyl-5-nitro-N-[4-(1,3-oxazol-5-yl)phenyl]benzenesulfonamide (CID 87008464) is 2,3-dimethyl-5-nitro-N-[4-(1,3-oxazol-5-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2,3-dimethyl-5-nitro-N-[4-(1,3-oxazol-5-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 2,3-dimethyl-5-nitro-N-[4-(1,3-oxazol-5-yl)phenyl]benzenesulfonamide is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(-c3cnco3)cc2)c1C.
What is the InChIKey of 2,3-dimethyl-5-nitro-N-[4-(1,3-oxazol-5-yl)phenyl]benzenesulfonamide?
The InChIKey is MMNOICYJDJEBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S/c1-11-7-15(20(21)22)8-17(12(11)2)26(23,24)19-14-5-3-13(4-6-14)16-9-18-10-25-16/h3-10,19H,1-2H3.
What are the key properties of 2,3-dimethyl-5-nitro-N-[4-(1,3-oxazol-5-yl)phenyl]benzenesulfonamide?
2,3-dimethyl-5-nitro-N-[4-(1,3-oxazol-5-yl)phenyl]benzenesulfonamide has a molecular weight of 373.39 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-nitro-N-[4-(1,3-oxazol-5-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 87008464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).