N-(6-chlorohexyl)-1,1-dioxothiane-4-sulfonamide

C11H22ClNO4S2 — CID 107849074

IUPACN-(6-chlorohexyl)-1,1-dioxothiane-4-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)NCCCCCCCl)CC1
InChIInChI=1S/C11H22ClNO4S2/c12-7-3-1-2-4-8-13-19(16,17)11-5-9-18(14,15)10-6-11/h11,13H,1-10H2
InChIKeyBOWMCVRDFKEOFY-UHFFFAOYSA-N
MW331.89 g/mol
LogP1.28
Rot. Bonds8

About N-(6-chlorohexyl)-1,1-dioxothiane-4-sulfonamide

N-(6-chlorohexyl)-1,1-dioxothiane-4-sulfonamide (PubChem CID 107849074) has the molecular formula C11H22ClNO4S2 and a molecular weight of 331.89 g/mol. Its IUPAC name is N-(6-chlorohexyl)-1,1-dioxothiane-4-sulfonamide.

Molecular Properties

Compound NameN-(6-chlorohexyl)-1,1-dioxothiane-4-sulfonamide
PubChem CID107849074
Molecular FormulaC11H22ClNO4S2
Molecular Weight331.89 g/mol
Exact Mass331.07
IUPAC NameN-(6-chlorohexyl)-1,1-dioxothiane-4-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)NCCCCCCCl)CC1
InChIInChI=1S/C11H22ClNO4S2/c12-7-3-1-2-4-8-13-19(16,17)11-5-9-18(14,15)10-6-11/h11,13H,1-10H2
InChIKeyBOWMCVRDFKEOFY-UHFFFAOYSA-N
XLogP1.28
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.89
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromoethyl)-1,1-dioxothiane-4-sulfonamide
CID 62084947
N-ethyl-1,1-dioxothiane-4-sulfonamide
CID 62086014
N-(5-bromo-4-methylpentyl)-1,1-dioxothiane-4-sulfonamide
CID 106158568
N-(5-amino-4-methylpentyl)-1,1-dioxothiane-4-sulfonamide
CID 106154133
N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-4-sulfonamide
CID 66091585
N-(2-cycloheptyloxyethyl)-1,1-dioxothiane-4-sulfonamide
CID 127332273
N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,1-dioxothiane-4-sulfonamide
CID 103834756
N-(cyanomethyl)-1,1-dioxothiane-4-sulfonamide
CID 62084754
1,1-dioxo-N-prop-2-enylthiane-4-sulfonamide
CID 62734059
N-[[4-(chloromethyl)phenyl]methyl]-1,1-dioxothiane-4-sulfonamide
CID 107234052
1,1-dioxo-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]thiane-4-sulfonamide
CID 104972737
N-(3-methoxypropyl)-1,1-dioxothiolane-3-sulfonamide
CID 43827633

Frequently Asked Questions

What is the IUPAC name of N-(6-chlorohexyl)-1,1-dioxothiane-4-sulfonamide?
The IUPAC name of N-(6-chlorohexyl)-1,1-dioxothiane-4-sulfonamide (CID 107849074) is N-(6-chlorohexyl)-1,1-dioxothiane-4-sulfonamide.
What is the SMILES notation for N-(6-chlorohexyl)-1,1-dioxothiane-4-sulfonamide?
The canonical SMILES for N-(6-chlorohexyl)-1,1-dioxothiane-4-sulfonamide is O=S1(=O)CCC(S(=O)(=O)NCCCCCCCl)CC1.
What is the InChIKey of N-(6-chlorohexyl)-1,1-dioxothiane-4-sulfonamide?
The InChIKey is BOWMCVRDFKEOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClNO4S2/c12-7-3-1-2-4-8-13-19(16,17)11-5-9-18(14,15)10-6-11/h11,13H,1-10H2.
What are the key properties of N-(6-chlorohexyl)-1,1-dioxothiane-4-sulfonamide?
N-(6-chlorohexyl)-1,1-dioxothiane-4-sulfonamide has a molecular weight of 331.89 g/mol, XLogP of 1.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chlorohexyl)-1,1-dioxothiane-4-sulfonamide is sourced from PubChem (CID 107849074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).