N-(2-fluoroethyl)-4-methyl-N-nitrosobenzenesulfonamide

C9H11FN2O3S — CID 11075737

IUPACN-(2-fluoroethyl)-4-methyl-N-nitrosobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCF)N=O)cc1
InChIInChI=1S/C9H11FN2O3S/c1-8-2-4-9(5-3-8)16(14,15)12(11-13)7-6-10/h2-5H,6-7H2,1H3
InChIKeyRLSJPMYAINCIAL-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.64
Rot. Bonds5

About N-(2-fluoroethyl)-4-methyl-N-nitrosobenzenesulfonamide

N-(2-fluoroethyl)-4-methyl-N-nitrosobenzenesulfonamide (PubChem CID 11075737) has the molecular formula C9H11FN2O3S and a molecular weight of 246.26 g/mol. Its IUPAC name is N-(2-fluoroethyl)-4-methyl-N-nitrosobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-fluoroethyl)-4-methyl-N-nitrosobenzenesulfonamide
PubChem CID11075737
Molecular FormulaC9H11FN2O3S
Molecular Weight246.26 g/mol
Exact Mass246.05
IUPAC NameN-(2-fluoroethyl)-4-methyl-N-nitrosobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCF)N=O)cc1
InChIInChI=1S/C9H11FN2O3S/c1-8-2-4-9(5-3-8)16(14,15)12(11-13)7-6-10/h2-5H,6-7H2,1H3
InChIKeyRLSJPMYAINCIAL-UHFFFAOYSA-N
XLogP1.64
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-4-methyl-N-nitrosobenzenesulfonamide?
The IUPAC name of N-(2-fluoroethyl)-4-methyl-N-nitrosobenzenesulfonamide (CID 11075737) is N-(2-fluoroethyl)-4-methyl-N-nitrosobenzenesulfonamide.
What is the SMILES notation for N-(2-fluoroethyl)-4-methyl-N-nitrosobenzenesulfonamide?
The canonical SMILES for N-(2-fluoroethyl)-4-methyl-N-nitrosobenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCF)N=O)cc1.
What is the InChIKey of N-(2-fluoroethyl)-4-methyl-N-nitrosobenzenesulfonamide?
The InChIKey is RLSJPMYAINCIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O3S/c1-8-2-4-9(5-3-8)16(14,15)12(11-13)7-6-10/h2-5H,6-7H2,1H3.
What are the key properties of N-(2-fluoroethyl)-4-methyl-N-nitrosobenzenesulfonamide?
N-(2-fluoroethyl)-4-methyl-N-nitrosobenzenesulfonamide has a molecular weight of 246.26 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-4-methyl-N-nitrosobenzenesulfonamide is sourced from PubChem (CID 11075737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).