N-butyl-2-chloro-N-ethylethanesulfonamide

C8H18ClNO2S — CID 60722891

IUPACN-butyl-2-chloro-N-ethylethanesulfonamide
SMILESCCCCN(CC)S(=O)(=O)CCCl
InChIInChI=1S/C8H18ClNO2S/c1-3-5-7-10(4-2)13(11,12)8-6-9/h3-8H2,1-2H3
InChIKeyHISMDMQMYUYPRP-UHFFFAOYSA-N
MW227.76 g/mol
LogP1.68
Rot. Bonds7

About N-butyl-2-chloro-N-ethylethanesulfonamide

N-butyl-2-chloro-N-ethylethanesulfonamide (PubChem CID 60722891) has the molecular formula C8H18ClNO2S and a molecular weight of 227.76 g/mol. Its IUPAC name is N-butyl-2-chloro-N-ethylethanesulfonamide.

Molecular Properties

Compound NameN-butyl-2-chloro-N-ethylethanesulfonamide
PubChem CID60722891
Molecular FormulaC8H18ClNO2S
Molecular Weight227.76 g/mol
Exact Mass227.07
IUPAC NameN-butyl-2-chloro-N-ethylethanesulfonamide
SMILESCCCCN(CC)S(=O)(=O)CCCl
InChIInChI=1S/C8H18ClNO2S/c1-3-5-7-10(4-2)13(11,12)8-6-9/h3-8H2,1-2H3
InChIKeyHISMDMQMYUYPRP-UHFFFAOYSA-N
XLogP1.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.76
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-chloro-N-ethylethanesulfonamide?
The IUPAC name of N-butyl-2-chloro-N-ethylethanesulfonamide (CID 60722891) is N-butyl-2-chloro-N-ethylethanesulfonamide.
What is the SMILES notation for N-butyl-2-chloro-N-ethylethanesulfonamide?
The canonical SMILES for N-butyl-2-chloro-N-ethylethanesulfonamide is CCCCN(CC)S(=O)(=O)CCCl.
What is the InChIKey of N-butyl-2-chloro-N-ethylethanesulfonamide?
The InChIKey is HISMDMQMYUYPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClNO2S/c1-3-5-7-10(4-2)13(11,12)8-6-9/h3-8H2,1-2H3.
What are the key properties of N-butyl-2-chloro-N-ethylethanesulfonamide?
N-butyl-2-chloro-N-ethylethanesulfonamide has a molecular weight of 227.76 g/mol, XLogP of 1.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-chloro-N-ethylethanesulfonamide is sourced from PubChem (CID 60722891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).