N-(4-chloro-2-methylbutyl)-2-ethoxyethanesulfonamide

C9H20ClNO3S — CID 66089953

IUPACN-(4-chloro-2-methylbutyl)-2-ethoxyethanesulfonamide
SMILESCCOCCS(=O)(=O)NCC(C)CCCl
InChIInChI=1S/C9H20ClNO3S/c1-3-14-6-7-15(12,13)11-8-9(2)4-5-10/h9,11H,3-8H2,1-2H3
InChIKeyUQLVKLNIGPFHKM-UHFFFAOYSA-N
MW257.78 g/mol
LogP1.21
Rot. Bonds9

About N-(4-chloro-2-methylbutyl)-2-ethoxyethanesulfonamide

N-(4-chloro-2-methylbutyl)-2-ethoxyethanesulfonamide (PubChem CID 66089953) has the molecular formula C9H20ClNO3S and a molecular weight of 257.78 g/mol. Its IUPAC name is N-(4-chloro-2-methylbutyl)-2-ethoxyethanesulfonamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylbutyl)-2-ethoxyethanesulfonamide
PubChem CID66089953
Molecular FormulaC9H20ClNO3S
Molecular Weight257.78 g/mol
Exact Mass257.09
IUPAC NameN-(4-chloro-2-methylbutyl)-2-ethoxyethanesulfonamide
SMILESCCOCCS(=O)(=O)NCC(C)CCCl
InChIInChI=1S/C9H20ClNO3S/c1-3-14-6-7-15(12,13)11-8-9(2)4-5-10/h9,11H,3-8H2,1-2H3
InChIKeyUQLVKLNIGPFHKM-UHFFFAOYSA-N
XLogP1.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.78
LogP ≤ 51.21
H-Bond Donors ≤ 51
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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Related Compounds

N-(4-chloro-2-methylbutyl)propane-1-sulfonamide
CID 66089022
2-ethoxy-N-(2-hydroxy-4-methylpentyl)ethanesulfonamide
CID 103834355
N-(2-amino-3-hydroxybutyl)-2-ethoxyethanesulfonamide
CID 64539581
N-(4-bromo-2-ethylbutyl)-2-ethoxyethanesulfonamide
CID 114298827
2-chloro-N-(2-methylbutyl)ethanesulfonamide
CID 107651892
N-(1-chloropropan-2-yl)-2-ethoxyethanesulfonamide
CID 65031065
N-[2-(2-bromoethyl)pentyl]-2-ethoxyethanesulfonamide
CID 106118395
N-(5-chloro-2,2-dimethylpentyl)-2-ethoxyethanesulfonamide
CID 106146162
2-ethoxy-N-[2-(propan-2-ylamino)ethyl]ethanesulfonamide
CID 63246255
N-(4-chloro-2-methylbutyl)-2-pyridin-4-ylethanesulfonamide
CID 66089715
N-[2-(2-chloroethyl)pentyl]-2-methoxyethanesulfonamide
CID 106118276
N-butan-2-yl-2-ethoxyethanesulfonamide
CID 62732367

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylbutyl)-2-ethoxyethanesulfonamide?
The IUPAC name of N-(4-chloro-2-methylbutyl)-2-ethoxyethanesulfonamide (CID 66089953) is N-(4-chloro-2-methylbutyl)-2-ethoxyethanesulfonamide.
What is the SMILES notation for N-(4-chloro-2-methylbutyl)-2-ethoxyethanesulfonamide?
The canonical SMILES for N-(4-chloro-2-methylbutyl)-2-ethoxyethanesulfonamide is CCOCCS(=O)(=O)NCC(C)CCCl.
What is the InChIKey of N-(4-chloro-2-methylbutyl)-2-ethoxyethanesulfonamide?
The InChIKey is UQLVKLNIGPFHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClNO3S/c1-3-14-6-7-15(12,13)11-8-9(2)4-5-10/h9,11H,3-8H2,1-2H3.
What are the key properties of N-(4-chloro-2-methylbutyl)-2-ethoxyethanesulfonamide?
N-(4-chloro-2-methylbutyl)-2-ethoxyethanesulfonamide has a molecular weight of 257.78 g/mol, XLogP of 1.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylbutyl)-2-ethoxyethanesulfonamide is sourced from PubChem (CID 66089953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).