3-chloro-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylpropane-1-sulfonamide

C9H20ClNO3S — CID 79589668

IUPAC3-chloro-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)N(C)CC(C)(C)O
InChIInChI=1S/C9H20ClNO3S/c1-8(5-10)6-15(13,14)11(4)7-9(2,3)12/h8,12H,5-7H2,1-4H3
InChIKeyFJVNTBKSHKYPHW-UHFFFAOYSA-N
MW257.78 g/mol
LogP0.89
Rot. Bonds6

About 3-chloro-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylpropane-1-sulfonamide

3-chloro-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylpropane-1-sulfonamide (PubChem CID 79589668) has the molecular formula C9H20ClNO3S and a molecular weight of 257.78 g/mol. Its IUPAC name is 3-chloro-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylpropane-1-sulfonamide
PubChem CID79589668
Molecular FormulaC9H20ClNO3S
Molecular Weight257.78 g/mol
Exact Mass257.09
IUPAC Name3-chloro-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)N(C)CC(C)(C)O
InChIInChI=1S/C9H20ClNO3S/c1-8(5-10)6-15(13,14)11(4)7-9(2,3)12/h8,12H,5-7H2,1-4H3
InChIKeyFJVNTBKSHKYPHW-UHFFFAOYSA-N
XLogP0.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.78
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-chloro-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylpropane-1-sulfonamide?
The IUPAC name of 3-chloro-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylpropane-1-sulfonamide (CID 79589668) is 3-chloro-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylpropane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylpropane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylpropane-1-sulfonamide is CC(CCl)CS(=O)(=O)N(C)CC(C)(C)O.
What is the InChIKey of 3-chloro-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylpropane-1-sulfonamide?
The InChIKey is FJVNTBKSHKYPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClNO3S/c1-8(5-10)6-15(13,14)11(4)7-9(2,3)12/h8,12H,5-7H2,1-4H3.
What are the key properties of 3-chloro-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylpropane-1-sulfonamide?
3-chloro-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylpropane-1-sulfonamide has a molecular weight of 257.78 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylpropane-1-sulfonamide is sourced from PubChem (CID 79589668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).