N-(2-bromocyclohexyl)-1,1-dioxothiane-4-sulfonamide

C11H20BrNO4S2 — CID 114297372

IUPACN-(2-bromocyclohexyl)-1,1-dioxothiane-4-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)NC2CCCCC2Br)CC1
InChIInChI=1S/C11H20BrNO4S2/c12-10-3-1-2-4-11(10)13-19(16,17)9-5-7-18(14,15)8-6-9/h9-11,13H,1-8H2
InChIKeyXURQGRZQEVPMLT-UHFFFAOYSA-N
MW374.32 g/mol
LogP1.19
Rot. Bonds3

About N-(2-bromocyclohexyl)-1,1-dioxothiane-4-sulfonamide

N-(2-bromocyclohexyl)-1,1-dioxothiane-4-sulfonamide (PubChem CID 114297372) has the molecular formula C11H20BrNO4S2 and a molecular weight of 374.32 g/mol. Its IUPAC name is N-(2-bromocyclohexyl)-1,1-dioxothiane-4-sulfonamide.

Molecular Properties

Compound NameN-(2-bromocyclohexyl)-1,1-dioxothiane-4-sulfonamide
PubChem CID114297372
Molecular FormulaC11H20BrNO4S2
Molecular Weight374.32 g/mol
Exact Mass373.00
IUPAC NameN-(2-bromocyclohexyl)-1,1-dioxothiane-4-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)NC2CCCCC2Br)CC1
InChIInChI=1S/C11H20BrNO4S2/c12-10-3-1-2-4-11(10)13-19(16,17)9-5-7-18(14,15)8-6-9/h9-11,13H,1-8H2
InChIKeyXURQGRZQEVPMLT-UHFFFAOYSA-N
XLogP1.19
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 51.19
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-(2-bromocyclopentyl)-1,1-dioxothiane-4-sulfonamide
CID 80661845
N-(2-aminocyclohexyl)-1,1-dioxothiane-4-sulfonamide
CID 62083890
N-(2-aminocyclopentyl)-1,1-dioxothiane-4-sulfonamide
CID 63252300
1,1-dioxo-N-[2-(trifluoromethyl)cyclohexyl]thiane-4-sulfonamide
CID 51133233
N-(2-aminocyclopentyl)-1,1-dioxothiolane-3-sulfonamide
CID 63251989
N-(4-methylpyrrolidin-3-yl)-1,1-dioxothiane-4-sulfonamide
CID 104826101
N-(4-chlorocyclohexyl)-1,1-dioxothiane-4-sulfonamide
CID 65033187
N-cyclopentyloxy-1,1-dioxothiane-4-sulfonamide
CID 83229588
1,1-dioxo-N-[(3R)-pyrrolidin-3-yl]thiane-4-sulfonamide
CID 79686071
N-(2-bromoethyl)-1,1-dioxothiane-4-sulfonamide
CID 62084947
N-(2-bromocyclohexyl)-1-cyclohexylmethanesulfonamide
CID 114297347
N-ethyl-1,1-dioxothiane-4-sulfonamide
CID 62086014

Frequently Asked Questions

What is the IUPAC name of N-(2-bromocyclohexyl)-1,1-dioxothiane-4-sulfonamide?
The IUPAC name of N-(2-bromocyclohexyl)-1,1-dioxothiane-4-sulfonamide (CID 114297372) is N-(2-bromocyclohexyl)-1,1-dioxothiane-4-sulfonamide.
What is the SMILES notation for N-(2-bromocyclohexyl)-1,1-dioxothiane-4-sulfonamide?
The canonical SMILES for N-(2-bromocyclohexyl)-1,1-dioxothiane-4-sulfonamide is O=S1(=O)CCC(S(=O)(=O)NC2CCCCC2Br)CC1.
What is the InChIKey of N-(2-bromocyclohexyl)-1,1-dioxothiane-4-sulfonamide?
The InChIKey is XURQGRZQEVPMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO4S2/c12-10-3-1-2-4-11(10)13-19(16,17)9-5-7-18(14,15)8-6-9/h9-11,13H,1-8H2.
What are the key properties of N-(2-bromocyclohexyl)-1,1-dioxothiane-4-sulfonamide?
N-(2-bromocyclohexyl)-1,1-dioxothiane-4-sulfonamide has a molecular weight of 374.32 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromocyclohexyl)-1,1-dioxothiane-4-sulfonamide is sourced from PubChem (CID 114297372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).