N-butan-2-yl-3-chloro-N-methylpropane-1-sulfonamide

C8H18ClNO2S — CID 43654521

IUPACN-butan-2-yl-3-chloro-N-methylpropane-1-sulfonamide
SMILESCCC(C)N(C)S(=O)(=O)CCCCl
InChIInChI=1S/C8H18ClNO2S/c1-4-8(2)10(3)13(11,12)7-5-6-9/h8H,4-7H2,1-3H3
InChIKeyWLIWYAXICIXABZ-UHFFFAOYSA-N
MW227.76 g/mol
LogP1.68
Rot. Bonds6

About N-butan-2-yl-3-chloro-N-methylpropane-1-sulfonamide

N-butan-2-yl-3-chloro-N-methylpropane-1-sulfonamide (PubChem CID 43654521) has the molecular formula C8H18ClNO2S and a molecular weight of 227.76 g/mol. Its IUPAC name is N-butan-2-yl-3-chloro-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-butan-2-yl-3-chloro-N-methylpropane-1-sulfonamide
PubChem CID43654521
Molecular FormulaC8H18ClNO2S
Molecular Weight227.76 g/mol
Exact Mass227.07
IUPAC NameN-butan-2-yl-3-chloro-N-methylpropane-1-sulfonamide
SMILESCCC(C)N(C)S(=O)(=O)CCCCl
InChIInChI=1S/C8H18ClNO2S/c1-4-8(2)10(3)13(11,12)7-5-6-9/h8H,4-7H2,1-3H3
InChIKeyWLIWYAXICIXABZ-UHFFFAOYSA-N
XLogP1.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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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Related Compounds

3-chloro-N-(1-cyclopropylethyl)-N-methylpropane-1-sulfonamide
CID 43653873
methyl 4-[butan-2-yl(methyl)sulfamoyl]butanoate
CID 55139195
3-chloro-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)propane-1-sulfonamide
CID 54877166
3-chloro-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]propane-1-sulfonamide
CID 54877273
4-chloro-N-(2-methylpropyl)-N-pentan-3-ylbutane-1-sulfonamide
CID 79488616
3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
CID 60890473
N-(1-bromopropan-2-yl)-3-methoxy-N-methylpropane-1-sulfonamide
CID 104556392
N-(3-chloropropyl)-N-methylbutan-2-amine
CID 61287944
3-chloro-N-[2-(dimethylamino)-3-ethylpentyl]propane-1-sulfonamide
CID 61248209
4-chloro-N-(3-ethylpentan-2-yl)butane-1-sulfonamide
CID 116816202
N-(4-aminobutan-2-yl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide
CID 83068462
3-chloro-N',N'-dimethylpropane-1-sulfonohydrazide
CID 83023813

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-chloro-N-methylpropane-1-sulfonamide?
The IUPAC name of N-butan-2-yl-3-chloro-N-methylpropane-1-sulfonamide (CID 43654521) is N-butan-2-yl-3-chloro-N-methylpropane-1-sulfonamide.
What is the SMILES notation for N-butan-2-yl-3-chloro-N-methylpropane-1-sulfonamide?
The canonical SMILES for N-butan-2-yl-3-chloro-N-methylpropane-1-sulfonamide is CCC(C)N(C)S(=O)(=O)CCCCl.
What is the InChIKey of N-butan-2-yl-3-chloro-N-methylpropane-1-sulfonamide?
The InChIKey is WLIWYAXICIXABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClNO2S/c1-4-8(2)10(3)13(11,12)7-5-6-9/h8H,4-7H2,1-3H3.
What are the key properties of N-butan-2-yl-3-chloro-N-methylpropane-1-sulfonamide?
N-butan-2-yl-3-chloro-N-methylpropane-1-sulfonamide has a molecular weight of 227.76 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-chloro-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 43654521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).