N-[(4-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide

C12H22ClNO4S2 — CID 106136195

IUPACN-[(4-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)NCC2CCC(Cl)CC2)CC1
InChIInChI=1S/C12H22ClNO4S2/c13-11-3-1-10(2-4-11)9-14-20(17,18)12-5-7-19(15,16)8-6-12/h10-12,14H,1-9H2
InChIKeyKZPRLNJKNJEWEH-UHFFFAOYSA-N
MW343.90 g/mol
LogP1.28
Rot. Bonds4

About N-[(4-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide

N-[(4-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide (PubChem CID 106136195) has the molecular formula C12H22ClNO4S2 and a molecular weight of 343.90 g/mol. Its IUPAC name is N-[(4-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide.

Molecular Properties

Compound NameN-[(4-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide
PubChem CID106136195
Molecular FormulaC12H22ClNO4S2
Molecular Weight343.90 g/mol
Exact Mass343.07
IUPAC NameN-[(4-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)NCC2CCC(Cl)CC2)CC1
InChIInChI=1S/C12H22ClNO4S2/c13-11-3-1-10(2-4-11)9-14-20(17,18)12-5-7-19(15,16)8-6-12/h10-12,14H,1-9H2
InChIKeyKZPRLNJKNJEWEH-UHFFFAOYSA-N
XLogP1.28
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.90
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorocyclohexyl)methyl]oxane-4-sulfonamide
CID 114148389
N-[(3-hydroxycyclopentyl)methyl]-1,1-dioxothiane-4-sulfonamide
CID 103270277
N-(4-chlorocyclohexyl)-1,1-dioxothiane-4-sulfonamide
CID 65033187
N-ethyl-1,1-dioxothiane-4-sulfonamide
CID 62086014
N-(2-bromoethyl)-1,1-dioxothiane-4-sulfonamide
CID 62084947
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
N-(6-chlorohexyl)-1,1-dioxothiane-4-sulfonamide
CID 107849074
N-[(2R)-2-hydroxypropyl]-1,1-dioxothiane-4-sulfonamide
CID 83030738
N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-4-sulfonamide
CID 66091585
N-(2-cycloheptyloxyethyl)-1,1-dioxothiane-4-sulfonamide
CID 127332273

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide?
The IUPAC name of N-[(4-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide (CID 106136195) is N-[(4-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide.
What is the SMILES notation for N-[(4-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide?
The canonical SMILES for N-[(4-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide is O=S1(=O)CCC(S(=O)(=O)NCC2CCC(Cl)CC2)CC1.
What is the InChIKey of N-[(4-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide?
The InChIKey is KZPRLNJKNJEWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO4S2/c13-11-3-1-10(2-4-11)9-14-20(17,18)12-5-7-19(15,16)8-6-12/h10-12,14H,1-9H2.
What are the key properties of N-[(4-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide?
N-[(4-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide has a molecular weight of 343.90 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide is sourced from PubChem (CID 106136195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).