2,5-dimethyl-N-(oxomethylidene)benzenesulfonamide

C9H9NO3S — CID 15232647

IUPAC2,5-dimethyl-N-(oxomethylidene)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N=C=O)c1
InChIInChI=1S/C9H9NO3S/c1-7-3-4-8(2)9(5-7)14(12,13)10-6-11/h3-5H,1-2H3
InChIKeyHCPYEBKRJIBAAV-UHFFFAOYSA-N
MW211.24 g/mol
LogP1.33
Rot. Bonds2

About 2,5-dimethyl-N-(oxomethylidene)benzenesulfonamide

2,5-dimethyl-N-(oxomethylidene)benzenesulfonamide (PubChem CID 15232647) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is 2,5-dimethyl-N-(oxomethylidene)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethyl-N-(oxomethylidene)benzenesulfonamide
PubChem CID15232647
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name2,5-dimethyl-N-(oxomethylidene)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N=C=O)c1
InChIInChI=1S/C9H9NO3S/c1-7-3-4-8(2)9(5-7)14(12,13)10-6-11/h3-5H,1-2H3
InChIKeyHCPYEBKRJIBAAV-UHFFFAOYSA-N
XLogP1.33
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-(oxomethylidene)benzenesulfonamide?
The IUPAC name of 2,5-dimethyl-N-(oxomethylidene)benzenesulfonamide (CID 15232647) is 2,5-dimethyl-N-(oxomethylidene)benzenesulfonamide.
What is the SMILES notation for 2,5-dimethyl-N-(oxomethylidene)benzenesulfonamide?
The canonical SMILES for 2,5-dimethyl-N-(oxomethylidene)benzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)N=C=O)c1.
What is the InChIKey of 2,5-dimethyl-N-(oxomethylidene)benzenesulfonamide?
The InChIKey is HCPYEBKRJIBAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c1-7-3-4-8(2)9(5-7)14(12,13)10-6-11/h3-5H,1-2H3.
What are the key properties of 2,5-dimethyl-N-(oxomethylidene)benzenesulfonamide?
2,5-dimethyl-N-(oxomethylidene)benzenesulfonamide has a molecular weight of 211.24 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-(oxomethylidene)benzenesulfonamide is sourced from PubChem (CID 15232647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).