1-chloro-N-methyl-N-(2-propan-2-yloxyethyl)propane-2-sulfonamide

C9H20ClNO3S — CID 81063266

IUPAC1-chloro-N-methyl-N-(2-propan-2-yloxyethyl)propane-2-sulfonamide
SMILESCC(C)OCCN(C)S(=O)(=O)C(C)CCl
InChIInChI=1S/C9H20ClNO3S/c1-8(2)14-6-5-11(4)15(12,13)9(3)7-10/h8-9H,5-7H2,1-4H3
InChIKeyDXEYFPKWWDVGSM-UHFFFAOYSA-N
MW257.78 g/mol
LogP1.30
Rot. Bonds7

About 1-chloro-N-methyl-N-(2-propan-2-yloxyethyl)propane-2-sulfonamide

1-chloro-N-methyl-N-(2-propan-2-yloxyethyl)propane-2-sulfonamide (PubChem CID 81063266) has the molecular formula C9H20ClNO3S and a molecular weight of 257.78 g/mol. Its IUPAC name is 1-chloro-N-methyl-N-(2-propan-2-yloxyethyl)propane-2-sulfonamide.

Molecular Properties

Compound Name1-chloro-N-methyl-N-(2-propan-2-yloxyethyl)propane-2-sulfonamide
PubChem CID81063266
Molecular FormulaC9H20ClNO3S
Molecular Weight257.78 g/mol
Exact Mass257.09
IUPAC Name1-chloro-N-methyl-N-(2-propan-2-yloxyethyl)propane-2-sulfonamide
SMILESCC(C)OCCN(C)S(=O)(=O)C(C)CCl
InChIInChI=1S/C9H20ClNO3S/c1-8(2)14-6-5-11(4)15(12,13)9(3)7-10/h8-9H,5-7H2,1-4H3
InChIKeyDXEYFPKWWDVGSM-UHFFFAOYSA-N
XLogP1.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.78
LogP ≤ 51.30
H-Bond Donors ≤ 50
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 1-chloro-N-methyl-N-(2-propan-2-yloxyethyl)propane-2-sulfonamide?
The IUPAC name of 1-chloro-N-methyl-N-(2-propan-2-yloxyethyl)propane-2-sulfonamide (CID 81063266) is 1-chloro-N-methyl-N-(2-propan-2-yloxyethyl)propane-2-sulfonamide.
What is the SMILES notation for 1-chloro-N-methyl-N-(2-propan-2-yloxyethyl)propane-2-sulfonamide?
The canonical SMILES for 1-chloro-N-methyl-N-(2-propan-2-yloxyethyl)propane-2-sulfonamide is CC(C)OCCN(C)S(=O)(=O)C(C)CCl.
What is the InChIKey of 1-chloro-N-methyl-N-(2-propan-2-yloxyethyl)propane-2-sulfonamide?
The InChIKey is DXEYFPKWWDVGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClNO3S/c1-8(2)14-6-5-11(4)15(12,13)9(3)7-10/h8-9H,5-7H2,1-4H3.
What are the key properties of 1-chloro-N-methyl-N-(2-propan-2-yloxyethyl)propane-2-sulfonamide?
1-chloro-N-methyl-N-(2-propan-2-yloxyethyl)propane-2-sulfonamide has a molecular weight of 257.78 g/mol, XLogP of 1.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-methyl-N-(2-propan-2-yloxyethyl)propane-2-sulfonamide is sourced from PubChem (CID 81063266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).