3-chloro-N-[2-(dimethylamino)-2-methylpropyl]propane-1-sulfonamide

C9H21ClN2O2S — CID 61249127

IUPAC3-chloro-N-[2-(dimethylamino)-2-methylpropyl]propane-1-sulfonamide
SMILESCN(C)C(C)(C)CNS(=O)(=O)CCCCl
InChIInChI=1S/C9H21ClN2O2S/c1-9(2,12(3)4)8-11-15(13,14)7-5-6-10/h11H,5-8H2,1-4H3
InChIKeyPUZFENRGINQJFT-UHFFFAOYSA-N
MW256.80 g/mol
LogP0.87
Rot. Bonds7

About 3-chloro-N-[2-(dimethylamino)-2-methylpropyl]propane-1-sulfonamide

3-chloro-N-[2-(dimethylamino)-2-methylpropyl]propane-1-sulfonamide (PubChem CID 61249127) has the molecular formula C9H21ClN2O2S and a molecular weight of 256.80 g/mol. Its IUPAC name is 3-chloro-N-[2-(dimethylamino)-2-methylpropyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-(dimethylamino)-2-methylpropyl]propane-1-sulfonamide
PubChem CID61249127
Molecular FormulaC9H21ClN2O2S
Molecular Weight256.80 g/mol
Exact Mass256.10
IUPAC Name3-chloro-N-[2-(dimethylamino)-2-methylpropyl]propane-1-sulfonamide
SMILESCN(C)C(C)(C)CNS(=O)(=O)CCCCl
InChIInChI=1S/C9H21ClN2O2S/c1-9(2,12(3)4)8-11-15(13,14)7-5-6-10/h11H,5-8H2,1-4H3
InChIKeyPUZFENRGINQJFT-UHFFFAOYSA-N
XLogP0.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 50.87
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-ethoxy-2-methylpropyl)propane-1-sulfonamide
CID 114943825
3-chloro-N-(2-hydroxy-2,4-dimethylpentyl)propane-1-sulfonamide
CID 66171876
3-chloro-N',N'-dimethylpropane-1-sulfonohydrazide
CID 83023813
3-chloro-N-(3-methylbutyl)propane-1-sulfonamide
CID 43654031
4-chloro-N-(2-ethyl-2-hydroxybutyl)butane-1-sulfonamide
CID 116816263
3-chloro-N-[2-(dimethylamino)-3-methylbutyl]propane-1-sulfonamide
CID 61250449
N-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 106146106
3-chloro-N-[2-(dimethylamino)-3-ethylpentyl]propane-1-sulfonamide
CID 61248209
3-chloro-N-[2-[di(propan-2-yl)amino]ethyl]propane-1-sulfonamide
CID 43653973
N-(2-aminoethyl)-3-chloropropane-1-sulfonamide
CID 61248217
3-chloro-N-(2-methylprop-2-enyl)propane-1-sulfonamide
CID 114619084
2-chloro-N-[2-(methanesulfonamido)-2-methylpropyl]ethanesulfonamide
CID 107651990

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(dimethylamino)-2-methylpropyl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[2-(dimethylamino)-2-methylpropyl]propane-1-sulfonamide (CID 61249127) is 3-chloro-N-[2-(dimethylamino)-2-methylpropyl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[2-(dimethylamino)-2-methylpropyl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[2-(dimethylamino)-2-methylpropyl]propane-1-sulfonamide is CN(C)C(C)(C)CNS(=O)(=O)CCCCl.
What is the InChIKey of 3-chloro-N-[2-(dimethylamino)-2-methylpropyl]propane-1-sulfonamide?
The InChIKey is PUZFENRGINQJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21ClN2O2S/c1-9(2,12(3)4)8-11-15(13,14)7-5-6-10/h11H,5-8H2,1-4H3.
What are the key properties of 3-chloro-N-[2-(dimethylamino)-2-methylpropyl]propane-1-sulfonamide?
3-chloro-N-[2-(dimethylamino)-2-methylpropyl]propane-1-sulfonamide has a molecular weight of 256.80 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(dimethylamino)-2-methylpropyl]propane-1-sulfonamide is sourced from PubChem (CID 61249127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).