N-(2-chlorocyclohexyl)-1,1-dioxothiane-2-carboxamide

C12H20ClNO3S — CID 113422495

IUPACN-(2-chlorocyclohexyl)-1,1-dioxothiane-2-carboxamide
SMILESO=C(NC1CCCCC1Cl)C1CCCCS1(=O)=O
InChIInChI=1S/C12H20ClNO3S/c13-9-5-1-2-6-10(9)14-12(15)11-7-3-4-8-18(11,16)17/h9-11H,1-8H2,(H,14,15)
InChIKeyINYRZQSWWPHMPL-UHFFFAOYSA-N
MW293.82 g/mol
LogP1.62
Rot. Bonds2

About N-(2-chlorocyclohexyl)-1,1-dioxothiane-2-carboxamide

N-(2-chlorocyclohexyl)-1,1-dioxothiane-2-carboxamide (PubChem CID 113422495) has the molecular formula C12H20ClNO3S and a molecular weight of 293.82 g/mol. Its IUPAC name is N-(2-chlorocyclohexyl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(2-chlorocyclohexyl)-1,1-dioxothiane-2-carboxamide
PubChem CID113422495
Molecular FormulaC12H20ClNO3S
Molecular Weight293.82 g/mol
Exact Mass293.09
IUPAC NameN-(2-chlorocyclohexyl)-1,1-dioxothiane-2-carboxamide
SMILESO=C(NC1CCCCC1Cl)C1CCCCS1(=O)=O
InChIInChI=1S/C12H20ClNO3S/c13-9-5-1-2-6-10(9)14-12(15)11-7-3-4-8-18(11,16)17/h9-11H,1-8H2,(H,14,15)
InChIKeyINYRZQSWWPHMPL-UHFFFAOYSA-N
XLogP1.62
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2-chlorocyclohexyl)-1,1-dioxothiane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1,1-dioxothiane-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 104517669
N-(2-chlorocyclohexyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 114301118
N-(2-chlorocyclopentyl)-1,1-dioxothiolane-3-carboxamide
CID 106443963
N-[(2R)-2-chlorocyclohexyl]acetamide
CID 18526491
N-(2-chlorocyclopentyl)bicyclo[3.1.0]hexane-6-carboxamide
CID 106443809
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiane-2-carboxamide
CID 104517902
N-(2-amino-1-cyclopentylethyl)-1,1-dioxothiane-2-carboxamide
CID 106737660
N-(4-chlorobutan-2-yl)-1,1-dioxothiane-2-carboxamide
CID 104522465
3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid
CID 104517400
N-(4-hydroxybutyl)-1,1-dioxothiane-2-carboxamide
CID 106843204
N-(2,2-difluoro-3-hydroxypropyl)-1,1-dioxothiane-2-carboxamide
CID 104921175
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1,1-dioxothiane-2-carboxamide
CID 104519421

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorocyclohexyl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(2-chlorocyclohexyl)-1,1-dioxothiane-2-carboxamide (CID 113422495) is N-(2-chlorocyclohexyl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(2-chlorocyclohexyl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(2-chlorocyclohexyl)-1,1-dioxothiane-2-carboxamide is O=C(NC1CCCCC1Cl)C1CCCCS1(=O)=O.
What is the InChIKey of N-(2-chlorocyclohexyl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is INYRZQSWWPHMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO3S/c13-9-5-1-2-6-10(9)14-12(15)11-7-3-4-8-18(11,16)17/h9-11H,1-8H2,(H,14,15).
What are the key properties of N-(2-chlorocyclohexyl)-1,1-dioxothiane-2-carboxamide?
N-(2-chlorocyclohexyl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 293.82 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorocyclohexyl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 113422495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).