N-butyl-N-(2-chloroethyl)-2-ethoxyethanesulfonamide

C10H22ClNO3S — CID 63396854

IUPACN-butyl-N-(2-chloroethyl)-2-ethoxyethanesulfonamide
SMILESCCCCN(CCCl)S(=O)(=O)CCOCC
InChIInChI=1S/C10H22ClNO3S/c1-3-5-7-12(8-6-11)16(13,14)10-9-15-4-2/h3-10H2,1-2H3
InChIKeyIYGBBCNVGNLACP-UHFFFAOYSA-N
MW271.81 g/mol
LogP1.69
Rot. Bonds10

About N-butyl-N-(2-chloroethyl)-2-ethoxyethanesulfonamide

N-butyl-N-(2-chloroethyl)-2-ethoxyethanesulfonamide (PubChem CID 63396854) has the molecular formula C10H22ClNO3S and a molecular weight of 271.81 g/mol. Its IUPAC name is N-butyl-N-(2-chloroethyl)-2-ethoxyethanesulfonamide.

Molecular Properties

Compound NameN-butyl-N-(2-chloroethyl)-2-ethoxyethanesulfonamide
PubChem CID63396854
Molecular FormulaC10H22ClNO3S
Molecular Weight271.81 g/mol
Exact Mass271.10
IUPAC NameN-butyl-N-(2-chloroethyl)-2-ethoxyethanesulfonamide
SMILESCCCCN(CCCl)S(=O)(=O)CCOCC
InChIInChI=1S/C10H22ClNO3S/c1-3-5-7-12(8-6-11)16(13,14)10-9-15-4-2/h3-10H2,1-2H3
InChIKeyIYGBBCNVGNLACP-UHFFFAOYSA-N
XLogP1.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-butyl-N-(2-chloroethyl)-2-ethoxyethanesulfonamide?
The IUPAC name of N-butyl-N-(2-chloroethyl)-2-ethoxyethanesulfonamide (CID 63396854) is N-butyl-N-(2-chloroethyl)-2-ethoxyethanesulfonamide.
What is the SMILES notation for N-butyl-N-(2-chloroethyl)-2-ethoxyethanesulfonamide?
The canonical SMILES for N-butyl-N-(2-chloroethyl)-2-ethoxyethanesulfonamide is CCCCN(CCCl)S(=O)(=O)CCOCC.
What is the InChIKey of N-butyl-N-(2-chloroethyl)-2-ethoxyethanesulfonamide?
The InChIKey is IYGBBCNVGNLACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22ClNO3S/c1-3-5-7-12(8-6-11)16(13,14)10-9-15-4-2/h3-10H2,1-2H3.
What are the key properties of N-butyl-N-(2-chloroethyl)-2-ethoxyethanesulfonamide?
N-butyl-N-(2-chloroethyl)-2-ethoxyethanesulfonamide has a molecular weight of 271.81 g/mol, XLogP of 1.69, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-chloroethyl)-2-ethoxyethanesulfonamide is sourced from PubChem (CID 63396854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).