N-(2-chloroethyl)-1,1-dioxo-N-pentan-3-ylthiane-4-sulfonamide

C12H24ClNO4S2 — CID 63400928

IUPACN-(2-chloroethyl)-1,1-dioxo-N-pentan-3-ylthiane-4-sulfonamide
SMILESCCC(CC)N(CCCl)S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H24ClNO4S2/c1-3-11(4-2)14(8-7-13)20(17,18)12-5-9-19(15,16)10-6-12/h11-12H,3-10H2,1-2H3
InChIKeyKJEHHFAEUQKAPQ-UHFFFAOYSA-N
MW345.91 g/mol
LogP1.62
Rot. Bonds7

About N-(2-chloroethyl)-1,1-dioxo-N-pentan-3-ylthiane-4-sulfonamide

N-(2-chloroethyl)-1,1-dioxo-N-pentan-3-ylthiane-4-sulfonamide (PubChem CID 63400928) has the molecular formula C12H24ClNO4S2 and a molecular weight of 345.91 g/mol. Its IUPAC name is N-(2-chloroethyl)-1,1-dioxo-N-pentan-3-ylthiane-4-sulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-1,1-dioxo-N-pentan-3-ylthiane-4-sulfonamide
PubChem CID63400928
Molecular FormulaC12H24ClNO4S2
Molecular Weight345.91 g/mol
Exact Mass345.08
IUPAC NameN-(2-chloroethyl)-1,1-dioxo-N-pentan-3-ylthiane-4-sulfonamide
SMILESCCC(CC)N(CCCl)S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H24ClNO4S2/c1-3-11(4-2)14(8-7-13)20(17,18)12-5-9-19(15,16)10-6-12/h11-12H,3-10H2,1-2H3
InChIKeyKJEHHFAEUQKAPQ-UHFFFAOYSA-N
XLogP1.62
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.91
LogP ≤ 51.62
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)-1,1-dioxo-N-pentan-3-ylthiane-4-sulfonamide?
The IUPAC name of N-(2-chloroethyl)-1,1-dioxo-N-pentan-3-ylthiane-4-sulfonamide (CID 63400928) is N-(2-chloroethyl)-1,1-dioxo-N-pentan-3-ylthiane-4-sulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-1,1-dioxo-N-pentan-3-ylthiane-4-sulfonamide?
The canonical SMILES for N-(2-chloroethyl)-1,1-dioxo-N-pentan-3-ylthiane-4-sulfonamide is CCC(CC)N(CCCl)S(=O)(=O)C1CCS(=O)(=O)CC1.
What is the InChIKey of N-(2-chloroethyl)-1,1-dioxo-N-pentan-3-ylthiane-4-sulfonamide?
The InChIKey is KJEHHFAEUQKAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClNO4S2/c1-3-11(4-2)14(8-7-13)20(17,18)12-5-9-19(15,16)10-6-12/h11-12H,3-10H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-1,1-dioxo-N-pentan-3-ylthiane-4-sulfonamide?
N-(2-chloroethyl)-1,1-dioxo-N-pentan-3-ylthiane-4-sulfonamide has a molecular weight of 345.91 g/mol, XLogP of 1.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-1,1-dioxo-N-pentan-3-ylthiane-4-sulfonamide is sourced from PubChem (CID 63400928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).