3-formyl-N,N-dimethylbenzenesulfonamide

C9H11NO3S — CID 19815976

IUPAC3-formyl-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C=O)c1
InChIInChI=1S/C9H11NO3S/c1-10(2)14(12,13)9-5-3-4-8(6-9)7-11/h3-7H,1-2H3
InChIKeyVHANLUOARPNVIY-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.75
Rot. Bonds3

About 3-formyl-N,N-dimethylbenzenesulfonamide

3-formyl-N,N-dimethylbenzenesulfonamide (PubChem CID 19815976) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 3-formyl-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-formyl-N,N-dimethylbenzenesulfonamide
PubChem CID19815976
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name3-formyl-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C=O)c1
InChIInChI=1S/C9H11NO3S/c1-10(2)14(12,13)9-5-3-4-8(6-9)7-11/h3-7H,1-2H3
InChIKeyVHANLUOARPNVIY-UHFFFAOYSA-N
XLogP0.75
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-formyl-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-formyl-N,N-dimethylbenzenesulfonamide (CID 19815976) is 3-formyl-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-formyl-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-formyl-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(C=O)c1.
What is the InChIKey of 3-formyl-N,N-dimethylbenzenesulfonamide?
The InChIKey is VHANLUOARPNVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-10(2)14(12,13)9-5-3-4-8(6-9)7-11/h3-7H,1-2H3.
What are the key properties of 3-formyl-N,N-dimethylbenzenesulfonamide?
3-formyl-N,N-dimethylbenzenesulfonamide has a molecular weight of 213.26 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 19815976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).