N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-4-sulfonamide

C10H20ClNO4S2 — CID 66091585

IUPACN-(4-chloro-2-methylbutyl)-1,1-dioxothiane-4-sulfonamide
SMILESCC(CCCl)CNS(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C10H20ClNO4S2/c1-9(2-5-11)8-12-18(15,16)10-3-6-17(13,14)7-4-10/h9-10,12H,2-8H2,1H3
InChIKeyNBHVGDWLLQOYOY-UHFFFAOYSA-N
MW317.86 g/mol
LogP0.75
Rot. Bonds6

About N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-4-sulfonamide

N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-4-sulfonamide (PubChem CID 66091585) has the molecular formula C10H20ClNO4S2 and a molecular weight of 317.86 g/mol. Its IUPAC name is N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-4-sulfonamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylbutyl)-1,1-dioxothiane-4-sulfonamide
PubChem CID66091585
Molecular FormulaC10H20ClNO4S2
Molecular Weight317.86 g/mol
Exact Mass317.05
IUPAC NameN-(4-chloro-2-methylbutyl)-1,1-dioxothiane-4-sulfonamide
SMILESCC(CCCl)CNS(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C10H20ClNO4S2/c1-9(2-5-11)8-12-18(15,16)10-3-6-17(13,14)7-4-10/h9-10,12H,2-8H2,1H3
InChIKeyNBHVGDWLLQOYOY-UHFFFAOYSA-N
XLogP0.75
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.86
LogP ≤ 50.75
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

3-chloro-N-(1,1-dioxothian-4-yl)propane-1-sulfonamide
CID 43653906
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]propane-1-sulfonamide
CID 61057903
N-(3-chloropropyl)-1,1-dioxothiane-4-sulfonamide
CID 62084949
3-chloro-N-(1,1-dioxothian-3-yl)propane-1-sulfonamide
CID 63923008
N-(1-chloro-4-methylpentan-2-yl)-2-methylsulfonylethanesulfonamide
CID 65030575
N-(1-chloropropan-2-yl)-1,1-dioxothiane-4-sulfonamide
CID 65030762
N-(1-chloro-4-methylpentan-2-yl)-1,1-dioxothiane-4-sulfonamide
CID 65031192
N-(2-chloro-2-cyclopropylethyl)-2-methylsulfonylethanesulfonamide
CID 65031456
N-[3-(chloromethyl)pentan-3-yl]-1,1-dioxothiane-4-sulfonamide
CID 65031731
N-(2-chloro-2-cyclopropylethyl)-1,1-dioxothiane-4-sulfonamide
CID 65032067
N-(1-chloro-2-methylbutan-2-yl)-1,1-dioxothiane-4-sulfonamide
CID 65032366
N-[(2-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide
CID 65032540

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-4-sulfonamide?
The IUPAC name of N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-4-sulfonamide (CID 66091585) is N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-4-sulfonamide.
What is the SMILES notation for N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-4-sulfonamide?
The canonical SMILES for N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-4-sulfonamide is CC(CCCl)CNS(=O)(=O)C1CCS(=O)(=O)CC1.
What is the InChIKey of N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-4-sulfonamide?
The InChIKey is NBHVGDWLLQOYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20ClNO4S2/c1-9(2-5-11)8-12-18(15,16)10-3-6-17(13,14)7-4-10/h9-10,12H,2-8H2,1H3.
What are the key properties of N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-4-sulfonamide?
N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-4-sulfonamide has a molecular weight of 317.86 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-4-sulfonamide is sourced from PubChem (CID 66091585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).