2-chloro-N-ethyl-5-methylsulfonylbenzenesulfonamide

C9H12ClNO4S2 — CID 847864

IUPAC2-chloro-N-ethyl-5-methylsulfonylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C9H12ClNO4S2/c1-3-11-17(14,15)9-6-7(16(2,12)13)4-5-8(9)10/h4-6,11H,3H2,1-2H3
InChIKeyQRLZRDWATLCERM-UHFFFAOYSA-N
MW297.79 g/mol
LogP1.04
Rot. Bonds4

About 2-chloro-N-ethyl-5-methylsulfonylbenzenesulfonamide

2-chloro-N-ethyl-5-methylsulfonylbenzenesulfonamide (PubChem CID 847864) has the molecular formula C9H12ClNO4S2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-chloro-N-ethyl-5-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-ethyl-5-methylsulfonylbenzenesulfonamide
PubChem CID847864
Molecular FormulaC9H12ClNO4S2
Molecular Weight297.79 g/mol
Exact Mass296.99
IUPAC Name2-chloro-N-ethyl-5-methylsulfonylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C9H12ClNO4S2/c1-3-11-17(14,15)9-6-7(16(2,12)13)4-5-8(9)10/h4-6,11H,3H2,1-2H3
InChIKeyQRLZRDWATLCERM-UHFFFAOYSA-N
XLogP1.04
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-ethyl-5-methylsulfonylbenzenesulfonamide?
The IUPAC name of 2-chloro-N-ethyl-5-methylsulfonylbenzenesulfonamide (CID 847864) is 2-chloro-N-ethyl-5-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-ethyl-5-methylsulfonylbenzenesulfonamide?
The canonical SMILES for 2-chloro-N-ethyl-5-methylsulfonylbenzenesulfonamide is CCNS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl.
What is the InChIKey of 2-chloro-N-ethyl-5-methylsulfonylbenzenesulfonamide?
The InChIKey is QRLZRDWATLCERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO4S2/c1-3-11-17(14,15)9-6-7(16(2,12)13)4-5-8(9)10/h4-6,11H,3H2,1-2H3.
What are the key properties of 2-chloro-N-ethyl-5-methylsulfonylbenzenesulfonamide?
2-chloro-N-ethyl-5-methylsulfonylbenzenesulfonamide has a molecular weight of 297.79 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-ethyl-5-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 847864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).