3-chloro-N-methyl-N-(3-methylbutan-2-yl)propane-1-sulfonamide

C9H20ClNO2S — CID 43653881

IUPAC3-chloro-N-methyl-N-(3-methylbutan-2-yl)propane-1-sulfonamide
SMILESCC(C)C(C)N(C)S(=O)(=O)CCCCl
InChIInChI=1S/C9H20ClNO2S/c1-8(2)9(3)11(4)14(12,13)7-5-6-10/h8-9H,5-7H2,1-4H3
InChIKeyMPSPIPIDBSBWLI-UHFFFAOYSA-N
MW241.78 g/mol
LogP1.92
Rot. Bonds6

About 3-chloro-N-methyl-N-(3-methylbutan-2-yl)propane-1-sulfonamide

3-chloro-N-methyl-N-(3-methylbutan-2-yl)propane-1-sulfonamide (PubChem CID 43653881) has the molecular formula C9H20ClNO2S and a molecular weight of 241.78 g/mol. Its IUPAC name is 3-chloro-N-methyl-N-(3-methylbutan-2-yl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-methyl-N-(3-methylbutan-2-yl)propane-1-sulfonamide
PubChem CID43653881
Molecular FormulaC9H20ClNO2S
Molecular Weight241.78 g/mol
Exact Mass241.09
IUPAC Name3-chloro-N-methyl-N-(3-methylbutan-2-yl)propane-1-sulfonamide
SMILESCC(C)C(C)N(C)S(=O)(=O)CCCCl
InChIInChI=1S/C9H20ClNO2S/c1-8(2)9(3)11(4)14(12,13)7-5-6-10/h8-9H,5-7H2,1-4H3
InChIKeyMPSPIPIDBSBWLI-UHFFFAOYSA-N
XLogP1.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.78
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methyl-N-(3-methylbutan-2-yl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-methyl-N-(3-methylbutan-2-yl)propane-1-sulfonamide (CID 43653881) is 3-chloro-N-methyl-N-(3-methylbutan-2-yl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-methyl-N-(3-methylbutan-2-yl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-methyl-N-(3-methylbutan-2-yl)propane-1-sulfonamide is CC(C)C(C)N(C)S(=O)(=O)CCCCl.
What is the InChIKey of 3-chloro-N-methyl-N-(3-methylbutan-2-yl)propane-1-sulfonamide?
The InChIKey is MPSPIPIDBSBWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClNO2S/c1-8(2)9(3)11(4)14(12,13)7-5-6-10/h8-9H,5-7H2,1-4H3.
What are the key properties of 3-chloro-N-methyl-N-(3-methylbutan-2-yl)propane-1-sulfonamide?
3-chloro-N-methyl-N-(3-methylbutan-2-yl)propane-1-sulfonamide has a molecular weight of 241.78 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-N-(3-methylbutan-2-yl)propane-1-sulfonamide is sourced from PubChem (CID 43653881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).