5-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-2-methoxy-N-methylbenzenesulfonamide

C13H19Cl2NO4S — CID 81064050

IUPAC5-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-2-methoxy-N-methylbenzenesulfonamide
SMILESCCOCCN(C)S(=O)(=O)c1cc(Cl)cc(CCl)c1OC
InChIInChI=1S/C13H19Cl2NO4S/c1-4-20-6-5-16(2)21(17,18)12-8-11(15)7-10(9-14)13(12)19-3/h7-8H,4-6,9H2,1-3H3
InChIKeyORCMOVRCHFCUBB-UHFFFAOYSA-N
MW356.27 g/mol
LogP2.74
Rot. Bonds8

About 5-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-2-methoxy-N-methylbenzenesulfonamide

5-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-2-methoxy-N-methylbenzenesulfonamide (PubChem CID 81064050) has the molecular formula C13H19Cl2NO4S and a molecular weight of 356.27 g/mol. Its IUPAC name is 5-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-2-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-2-methoxy-N-methylbenzenesulfonamide
PubChem CID81064050
Molecular FormulaC13H19Cl2NO4S
Molecular Weight356.27 g/mol
Exact Mass355.04
IUPAC Name5-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-2-methoxy-N-methylbenzenesulfonamide
SMILESCCOCCN(C)S(=O)(=O)c1cc(Cl)cc(CCl)c1OC
InChIInChI=1S/C13H19Cl2NO4S/c1-4-20-6-5-16(2)21(17,18)12-8-11(15)7-10(9-14)13(12)19-3/h7-8H,4-6,9H2,1-3H3
InChIKeyORCMOVRCHFCUBB-UHFFFAOYSA-N
XLogP2.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-2-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of 5-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-2-methoxy-N-methylbenzenesulfonamide (CID 81064050) is 5-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-2-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-2-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 5-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-2-methoxy-N-methylbenzenesulfonamide is CCOCCN(C)S(=O)(=O)c1cc(Cl)cc(CCl)c1OC.
What is the InChIKey of 5-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-2-methoxy-N-methylbenzenesulfonamide?
The InChIKey is ORCMOVRCHFCUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2NO4S/c1-4-20-6-5-16(2)21(17,18)12-8-11(15)7-10(9-14)13(12)19-3/h7-8H,4-6,9H2,1-3H3.
What are the key properties of 5-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-2-methoxy-N-methylbenzenesulfonamide?
5-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-2-methoxy-N-methylbenzenesulfonamide has a molecular weight of 356.27 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-2-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 81064050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).