N-butyl-3-chloro-N-(2-hydroxyethyl)propane-1-sulfonamide

C9H20ClNO3S — CID 60958698

IUPACN-butyl-3-chloro-N-(2-hydroxyethyl)propane-1-sulfonamide
SMILESCCCCN(CCO)S(=O)(=O)CCCCl
InChIInChI=1S/C9H20ClNO3S/c1-2-3-6-11(7-8-12)15(13,14)9-4-5-10/h12H,2-9H2,1H3
InChIKeyUWWKGVMRGYHERZ-UHFFFAOYSA-N
MW257.78 g/mol
LogP1.04
Rot. Bonds9

About N-butyl-3-chloro-N-(2-hydroxyethyl)propane-1-sulfonamide

N-butyl-3-chloro-N-(2-hydroxyethyl)propane-1-sulfonamide (PubChem CID 60958698) has the molecular formula C9H20ClNO3S and a molecular weight of 257.78 g/mol. Its IUPAC name is N-butyl-3-chloro-N-(2-hydroxyethyl)propane-1-sulfonamide.

Molecular Properties

Compound NameN-butyl-3-chloro-N-(2-hydroxyethyl)propane-1-sulfonamide
PubChem CID60958698
Molecular FormulaC9H20ClNO3S
Molecular Weight257.78 g/mol
Exact Mass257.09
IUPAC NameN-butyl-3-chloro-N-(2-hydroxyethyl)propane-1-sulfonamide
SMILESCCCCN(CCO)S(=O)(=O)CCCCl
InChIInChI=1S/C9H20ClNO3S/c1-2-3-6-11(7-8-12)15(13,14)9-4-5-10/h12H,2-9H2,1H3
InChIKeyUWWKGVMRGYHERZ-UHFFFAOYSA-N
XLogP1.04
TPSA57.61 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 ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-methylpropane-1-sulfonamide
CID 107483904
4-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)butane-1-sulfonamide
CID 107483905
N-butyl-3-chloro-N-(2-methoxyethyl)propane-1-sulfonamide
CID 89281474
1-[4-Chlorylbutyl(methyl)amino]-2-hydroxypropane-1-sulfonic acid
CID 141752562
3-chloro-N-(2-hydroxyethyl)-N-propan-2-ylpropane-1-sulfonamide
CID 43653855
3-chloro-N-cyclopropyl-N-(2-hydroxyethyl)propane-1-sulfonamide
CID 43653865
3-chloro-N-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide
CID 54877191
3-chloro-N-hexyl-N-(2-hydroxyethyl)propane-1-sulfonamide
CID 54877271
3-chloro-N-cyclohexyl-N-(2-hydroxyethyl)propane-1-sulfonamide
CID 54877482
3-chloro-N-(2-hydroxyethyl)-N-methylpropane-1-sulfonamide
CID 60958587
3-chloro-N-ethyl-N-(2-hydroxyethyl)propane-1-sulfonamide
CID 60958696
3-chloro-N-(2-hydroxyethyl)-N-propylpropane-1-sulfonamide
CID 60958814

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-chloro-N-(2-hydroxyethyl)propane-1-sulfonamide?
The IUPAC name of N-butyl-3-chloro-N-(2-hydroxyethyl)propane-1-sulfonamide (CID 60958698) is N-butyl-3-chloro-N-(2-hydroxyethyl)propane-1-sulfonamide.
What is the SMILES notation for N-butyl-3-chloro-N-(2-hydroxyethyl)propane-1-sulfonamide?
The canonical SMILES for N-butyl-3-chloro-N-(2-hydroxyethyl)propane-1-sulfonamide is CCCCN(CCO)S(=O)(=O)CCCCl.
What is the InChIKey of N-butyl-3-chloro-N-(2-hydroxyethyl)propane-1-sulfonamide?
The InChIKey is UWWKGVMRGYHERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClNO3S/c1-2-3-6-11(7-8-12)15(13,14)9-4-5-10/h12H,2-9H2,1H3.
What are the key properties of N-butyl-3-chloro-N-(2-hydroxyethyl)propane-1-sulfonamide?
N-butyl-3-chloro-N-(2-hydroxyethyl)propane-1-sulfonamide has a molecular weight of 257.78 g/mol, XLogP of 1.04, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-chloro-N-(2-hydroxyethyl)propane-1-sulfonamide is sourced from PubChem (CID 60958698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).