N-(5-bromo-4-methylpentyl)-1,1-dioxothiane-4-sulfonamide

C11H22BrNO4S2 — CID 106158568

IUPACN-(5-bromo-4-methylpentyl)-1,1-dioxothiane-4-sulfonamide
SMILESCC(CBr)CCCNS(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C11H22BrNO4S2/c1-10(9-12)3-2-6-13-19(16,17)11-4-7-18(14,15)8-5-11/h10-11,13H,2-9H2,1H3
InChIKeyHOVQDYRHAXOTFH-UHFFFAOYSA-N
MW376.34 g/mol
LogP1.29
Rot. Bonds7

About N-(5-bromo-4-methylpentyl)-1,1-dioxothiane-4-sulfonamide

N-(5-bromo-4-methylpentyl)-1,1-dioxothiane-4-sulfonamide (PubChem CID 106158568) has the molecular formula C11H22BrNO4S2 and a molecular weight of 376.34 g/mol. Its IUPAC name is N-(5-bromo-4-methylpentyl)-1,1-dioxothiane-4-sulfonamide.

Molecular Properties

Compound NameN-(5-bromo-4-methylpentyl)-1,1-dioxothiane-4-sulfonamide
PubChem CID106158568
Molecular FormulaC11H22BrNO4S2
Molecular Weight376.34 g/mol
Exact Mass375.02
IUPAC NameN-(5-bromo-4-methylpentyl)-1,1-dioxothiane-4-sulfonamide
SMILESCC(CBr)CCCNS(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C11H22BrNO4S2/c1-10(9-12)3-2-6-13-19(16,17)11-4-7-18(14,15)8-5-11/h10-11,13H,2-9H2,1H3
InChIKeyHOVQDYRHAXOTFH-UHFFFAOYSA-N
XLogP1.29
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-amino-4-methylpentyl)-1,1-dioxothiane-4-sulfonamide
CID 106154133
N-(2-bromoethyl)-1,1-dioxothiane-4-sulfonamide
CID 62084947
N-(6-chlorohexyl)-1,1-dioxothiane-4-sulfonamide
CID 107849074
N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-4-sulfonamide
CID 66091585
N-(5-chloro-4-methylpentyl)cyclopentanesulfonamide
CID 106158932
N-(5-bromo-4-methylpentyl)methanesulfonamide
CID 106158701
N-ethyl-1,1-dioxothiane-4-sulfonamide
CID 62086014
N-[(2R)-2-hydroxypropyl]-1,1-dioxothiane-4-sulfonamide
CID 83030738
N-(4-hydroxypentyl)cyclopropanesulfonamide
CID 107271165
N-(3-methoxypropyl)-1,1-dioxothiolane-3-sulfonamide
CID 43827633
N-(cyanomethyl)-1,1-dioxothiane-4-sulfonamide
CID 62084754
N-(2-cycloheptyloxyethyl)-1,1-dioxothiane-4-sulfonamide
CID 127332273

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-methylpentyl)-1,1-dioxothiane-4-sulfonamide?
The IUPAC name of N-(5-bromo-4-methylpentyl)-1,1-dioxothiane-4-sulfonamide (CID 106158568) is N-(5-bromo-4-methylpentyl)-1,1-dioxothiane-4-sulfonamide.
What is the SMILES notation for N-(5-bromo-4-methylpentyl)-1,1-dioxothiane-4-sulfonamide?
The canonical SMILES for N-(5-bromo-4-methylpentyl)-1,1-dioxothiane-4-sulfonamide is CC(CBr)CCCNS(=O)(=O)C1CCS(=O)(=O)CC1.
What is the InChIKey of N-(5-bromo-4-methylpentyl)-1,1-dioxothiane-4-sulfonamide?
The InChIKey is HOVQDYRHAXOTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BrNO4S2/c1-10(9-12)3-2-6-13-19(16,17)11-4-7-18(14,15)8-5-11/h10-11,13H,2-9H2,1H3.
What are the key properties of N-(5-bromo-4-methylpentyl)-1,1-dioxothiane-4-sulfonamide?
N-(5-bromo-4-methylpentyl)-1,1-dioxothiane-4-sulfonamide has a molecular weight of 376.34 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-methylpentyl)-1,1-dioxothiane-4-sulfonamide is sourced from PubChem (CID 106158568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).