3-chloro-N-(1-methoxypropan-2-yl)-N-methylpropane-1-sulfonamide

C8H18ClNO3S — CID 60958481

IUPAC3-chloro-N-(1-methoxypropan-2-yl)-N-methylpropane-1-sulfonamide
SMILESCOCC(C)N(C)S(=O)(=O)CCCCl
InChIInChI=1S/C8H18ClNO3S/c1-8(7-13-3)10(2)14(11,12)6-4-5-9/h8H,4-7H2,1-3H3
InChIKeyUIQDABBJXYTMBE-UHFFFAOYSA-N
MW243.76 g/mol
LogP0.91
Rot. Bonds7

About 3-chloro-N-(1-methoxypropan-2-yl)-N-methylpropane-1-sulfonamide

3-chloro-N-(1-methoxypropan-2-yl)-N-methylpropane-1-sulfonamide (PubChem CID 60958481) has the molecular formula C8H18ClNO3S and a molecular weight of 243.76 g/mol. Its IUPAC name is 3-chloro-N-(1-methoxypropan-2-yl)-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(1-methoxypropan-2-yl)-N-methylpropane-1-sulfonamide
PubChem CID60958481
Molecular FormulaC8H18ClNO3S
Molecular Weight243.76 g/mol
Exact Mass243.07
IUPAC Name3-chloro-N-(1-methoxypropan-2-yl)-N-methylpropane-1-sulfonamide
SMILESCOCC(C)N(C)S(=O)(=O)CCCCl
InChIInChI=1S/C8H18ClNO3S/c1-8(7-13-3)10(2)14(11,12)6-4-5-9/h8H,4-7H2,1-3H3
InChIKeyUIQDABBJXYTMBE-UHFFFAOYSA-N
XLogP0.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.76
LogP ≤ 50.91
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 3-chloro-N-(1-methoxypropan-2-yl)-N-methylpropane-1-sulfonamide?
The IUPAC name of 3-chloro-N-(1-methoxypropan-2-yl)-N-methylpropane-1-sulfonamide (CID 60958481) is 3-chloro-N-(1-methoxypropan-2-yl)-N-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(1-methoxypropan-2-yl)-N-methylpropane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(1-methoxypropan-2-yl)-N-methylpropane-1-sulfonamide is COCC(C)N(C)S(=O)(=O)CCCCl.
What is the InChIKey of 3-chloro-N-(1-methoxypropan-2-yl)-N-methylpropane-1-sulfonamide?
The InChIKey is UIQDABBJXYTMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClNO3S/c1-8(7-13-3)10(2)14(11,12)6-4-5-9/h8H,4-7H2,1-3H3.
What are the key properties of 3-chloro-N-(1-methoxypropan-2-yl)-N-methylpropane-1-sulfonamide?
3-chloro-N-(1-methoxypropan-2-yl)-N-methylpropane-1-sulfonamide has a molecular weight of 243.76 g/mol, XLogP of 0.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-methoxypropan-2-yl)-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 60958481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).