N-(2-chloroethyl)-N-methyl-1,1-dioxothiane-4-sulfonamide

C8H16ClNO4S2 — CID 63396390

IUPACN-(2-chloroethyl)-N-methyl-1,1-dioxothiane-4-sulfonamide
SMILESCN(CCCl)S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C8H16ClNO4S2/c1-10(5-4-9)16(13,14)8-2-6-15(11,12)7-3-8/h8H,2-7H2,1H3
InChIKeyMEKOSOWAPZOBAB-UHFFFAOYSA-N
MW289.81 g/mol
LogP0.06
Rot. Bonds4

About N-(2-chloroethyl)-N-methyl-1,1-dioxothiane-4-sulfonamide

N-(2-chloroethyl)-N-methyl-1,1-dioxothiane-4-sulfonamide (PubChem CID 63396390) has the molecular formula C8H16ClNO4S2 and a molecular weight of 289.81 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-methyl-1,1-dioxothiane-4-sulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-methyl-1,1-dioxothiane-4-sulfonamide
PubChem CID63396390
Molecular FormulaC8H16ClNO4S2
Molecular Weight289.81 g/mol
Exact Mass289.02
IUPAC NameN-(2-chloroethyl)-N-methyl-1,1-dioxothiane-4-sulfonamide
SMILESCN(CCCl)S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C8H16ClNO4S2/c1-10(5-4-9)16(13,14)8-2-6-15(11,12)7-3-8/h8H,2-7H2,1H3
InChIKeyMEKOSOWAPZOBAB-UHFFFAOYSA-N
XLogP0.06
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-(2-chloroethyl)-N-methyl-1,1-dioxothiane-4-sulfonamide?
The IUPAC name of N-(2-chloroethyl)-N-methyl-1,1-dioxothiane-4-sulfonamide (CID 63396390) is N-(2-chloroethyl)-N-methyl-1,1-dioxothiane-4-sulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-N-methyl-1,1-dioxothiane-4-sulfonamide?
The canonical SMILES for N-(2-chloroethyl)-N-methyl-1,1-dioxothiane-4-sulfonamide is CN(CCCl)S(=O)(=O)C1CCS(=O)(=O)CC1.
What is the InChIKey of N-(2-chloroethyl)-N-methyl-1,1-dioxothiane-4-sulfonamide?
The InChIKey is MEKOSOWAPZOBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNO4S2/c1-10(5-4-9)16(13,14)8-2-6-15(11,12)7-3-8/h8H,2-7H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-methyl-1,1-dioxothiane-4-sulfonamide?
N-(2-chloroethyl)-N-methyl-1,1-dioxothiane-4-sulfonamide has a molecular weight of 289.81 g/mol, XLogP of 0.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-methyl-1,1-dioxothiane-4-sulfonamide is sourced from PubChem (CID 63396390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).