3,6-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzenesulfonamide

C12H13N3O5S — CID 91652653

IUPAC3,6-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2c(C)ccc(C)c2[N+](=O)[O-])no1
InChIInChI=1S/C12H13N3O5S/c1-7-4-5-8(2)12(11(7)15(16)17)21(18,19)14-10-6-9(3)20-13-10/h4-6H,1-3H3,(H,13,14)
InChIKeyJWWQBNFGHJSDQN-UHFFFAOYSA-N
MW311.32 g/mol
LogP2.31
Rot. Bonds4

About 3,6-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzenesulfonamide

3,6-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzenesulfonamide (PubChem CID 91652653) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is 3,6-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3,6-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzenesulfonamide
PubChem CID91652653
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Name3,6-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2c(C)ccc(C)c2[N+](=O)[O-])no1
InChIInChI=1S/C12H13N3O5S/c1-7-4-5-8(2)12(11(7)15(16)17)21(18,19)14-10-6-9(3)20-13-10/h4-6H,1-3H3,(H,13,14)
InChIKeyJWWQBNFGHJSDQN-UHFFFAOYSA-N
XLogP2.31
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.31
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-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzenesulfonamide
CID 694816
2,3,4,5,6-pentamethyl-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 8519153
N-(5-methyl-1,2-oxazol-3-yl)-4-(4-nitrophenoxy)benzenesulfonamide
CID 2907889
4-(methylamino)-N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzenesulfonamide
CID 62150924
2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzenesulfonamide
CID 71998056
CID 57350054
CID 57350054
4-bromo-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 670321
5-amino-N-(5-methyl-1,2-oxazol-3-yl)-4-nitrothiophene-2-sulfonamide
CID 80746501
4-(ethylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 62148521
2,5-dichloro-3,6-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 8519137
4-(chloroamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 162345507
4-(methanesulfonamido)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 2446459

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of 3,6-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzenesulfonamide (CID 91652653) is 3,6-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3,6-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 3,6-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzenesulfonamide is Cc1cc(NS(=O)(=O)c2c(C)ccc(C)c2[N+](=O)[O-])no1.
What is the InChIKey of 3,6-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzenesulfonamide?
The InChIKey is JWWQBNFGHJSDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S/c1-7-4-5-8(2)12(11(7)15(16)17)21(18,19)14-10-6-9(3)20-13-10/h4-6H,1-3H3,(H,13,14).
What are the key properties of 3,6-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzenesulfonamide?
3,6-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzenesulfonamide has a molecular weight of 311.32 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 91652653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).