N-(4-chlorocyclohexyl)-1,1-dioxothiane-4-sulfonamide

C11H20ClNO4S2 — CID 65033187

IUPACN-(4-chlorocyclohexyl)-1,1-dioxothiane-4-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)NC2CCC(Cl)CC2)CC1
InChIInChI=1S/C11H20ClNO4S2/c12-9-1-3-10(4-2-9)13-19(16,17)11-5-7-18(14,15)8-6-11/h9-11,13H,1-8H2
InChIKeyCQEAQROAAISVIR-UHFFFAOYSA-N
MW329.87 g/mol
LogP1.03
Rot. Bonds3

About N-(4-chlorocyclohexyl)-1,1-dioxothiane-4-sulfonamide

N-(4-chlorocyclohexyl)-1,1-dioxothiane-4-sulfonamide (PubChem CID 65033187) has the molecular formula C11H20ClNO4S2 and a molecular weight of 329.87 g/mol. Its IUPAC name is N-(4-chlorocyclohexyl)-1,1-dioxothiane-4-sulfonamide.

Molecular Properties

Compound NameN-(4-chlorocyclohexyl)-1,1-dioxothiane-4-sulfonamide
PubChem CID65033187
Molecular FormulaC11H20ClNO4S2
Molecular Weight329.87 g/mol
Exact Mass329.05
IUPAC NameN-(4-chlorocyclohexyl)-1,1-dioxothiane-4-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)NC2CCC(Cl)CC2)CC1
InChIInChI=1S/C11H20ClNO4S2/c12-9-1-3-10(4-2-9)13-19(16,17)11-5-7-18(14,15)8-6-11/h9-11,13H,1-8H2
InChIKeyCQEAQROAAISVIR-UHFFFAOYSA-N
XLogP1.03
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.87
LogP ≤ 51.03
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

4-[(1,1-dioxothiolan-3-yl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 60807922
N-[(4-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide
CID 106136195
1,1-dioxo-N-[(3R)-pyrrolidin-3-yl]thiane-4-sulfonamide
CID 79686071
4-(cyclopropylsulfamoyl)cyclohexane-1-carboxylic acid
CID 166513762
N-(2-aminocyclohexyl)-1,1-dioxothiane-4-sulfonamide
CID 62083890
N-(2-aminocyclopentyl)-1,1-dioxothiane-4-sulfonamide
CID 63252300
N-(2-bromocyclopentyl)-1,1-dioxothiane-4-sulfonamide
CID 80661845
N-(2-bromocyclohexyl)-1,1-dioxothiane-4-sulfonamide
CID 114297372
N-cyclopentyloxy-1,1-dioxothiane-4-sulfonamide
CID 83229588
N-ethyl-1,1-dioxothiane-4-sulfonamide
CID 62086014
1,1-dioxo-N-[(3R)-pyrrolidin-3-yl]thiolane-3-sulfonamide
CID 79685893
N-(4-methylpyrrolidin-3-yl)-1,1-dioxothiane-4-sulfonamide
CID 104826101

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorocyclohexyl)-1,1-dioxothiane-4-sulfonamide?
The IUPAC name of N-(4-chlorocyclohexyl)-1,1-dioxothiane-4-sulfonamide (CID 65033187) is N-(4-chlorocyclohexyl)-1,1-dioxothiane-4-sulfonamide.
What is the SMILES notation for N-(4-chlorocyclohexyl)-1,1-dioxothiane-4-sulfonamide?
The canonical SMILES for N-(4-chlorocyclohexyl)-1,1-dioxothiane-4-sulfonamide is O=S1(=O)CCC(S(=O)(=O)NC2CCC(Cl)CC2)CC1.
What is the InChIKey of N-(4-chlorocyclohexyl)-1,1-dioxothiane-4-sulfonamide?
The InChIKey is CQEAQROAAISVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO4S2/c12-9-1-3-10(4-2-9)13-19(16,17)11-5-7-18(14,15)8-6-11/h9-11,13H,1-8H2.
What are the key properties of N-(4-chlorocyclohexyl)-1,1-dioxothiane-4-sulfonamide?
N-(4-chlorocyclohexyl)-1,1-dioxothiane-4-sulfonamide has a molecular weight of 329.87 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorocyclohexyl)-1,1-dioxothiane-4-sulfonamide is sourced from PubChem (CID 65033187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).