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

C13H24ClNO4S2 — CID 63396728

IUPACN-(2-chloroethyl)-N-cyclohexyl-1,1-dioxothiane-4-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)N(CCCl)C2CCCCC2)CC1
InChIInChI=1S/C13H24ClNO4S2/c14-8-9-15(12-4-2-1-3-5-12)21(18,19)13-6-10-20(16,17)11-7-13/h12-13H,1-11H2
InChIKeyXTIAEKRWYJOTTM-UHFFFAOYSA-N
MW357.93 g/mol
LogP1.77
Rot. Bonds5

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

N-(2-chloroethyl)-N-cyclohexyl-1,1-dioxothiane-4-sulfonamide (PubChem CID 63396728) has the molecular formula C13H24ClNO4S2 and a molecular weight of 357.93 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-cyclohexyl-1,1-dioxothiane-4-sulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-cyclohexyl-1,1-dioxothiane-4-sulfonamide
PubChem CID63396728
Molecular FormulaC13H24ClNO4S2
Molecular Weight357.93 g/mol
Exact Mass357.08
IUPAC NameN-(2-chloroethyl)-N-cyclohexyl-1,1-dioxothiane-4-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)N(CCCl)C2CCCCC2)CC1
InChIInChI=1S/C13H24ClNO4S2/c14-8-9-15(12-4-2-1-3-5-12)21(18,19)13-6-10-20(16,17)11-7-13/h12-13H,1-11H2
InChIKeyXTIAEKRWYJOTTM-UHFFFAOYSA-N
XLogP1.77
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.93
LogP ≤ 51.77
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-cyclohexyl-1,1-dioxothiane-4-sulfonamide?
The IUPAC name of N-(2-chloroethyl)-N-cyclohexyl-1,1-dioxothiane-4-sulfonamide (CID 63396728) is N-(2-chloroethyl)-N-cyclohexyl-1,1-dioxothiane-4-sulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-N-cyclohexyl-1,1-dioxothiane-4-sulfonamide?
The canonical SMILES for N-(2-chloroethyl)-N-cyclohexyl-1,1-dioxothiane-4-sulfonamide is O=S1(=O)CCC(S(=O)(=O)N(CCCl)C2CCCCC2)CC1.
What is the InChIKey of N-(2-chloroethyl)-N-cyclohexyl-1,1-dioxothiane-4-sulfonamide?
The InChIKey is XTIAEKRWYJOTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClNO4S2/c14-8-9-15(12-4-2-1-3-5-12)21(18,19)13-6-10-20(16,17)11-7-13/h12-13H,1-11H2.
What are the key properties of N-(2-chloroethyl)-N-cyclohexyl-1,1-dioxothiane-4-sulfonamide?
N-(2-chloroethyl)-N-cyclohexyl-1,1-dioxothiane-4-sulfonamide has a molecular weight of 357.93 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-cyclohexyl-1,1-dioxothiane-4-sulfonamide is sourced from PubChem (CID 63396728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).