N-(3-chloro-2-methylpropyl)-1,1-dioxothiane-4-sulfonamide

C9H18ClNO4S2 — CID 65037469

IUPACN-(3-chloro-2-methylpropyl)-1,1-dioxothiane-4-sulfonamide
SMILESCC(CCl)CNS(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H18ClNO4S2/c1-8(6-10)7-11-17(14,15)9-2-4-16(12,13)5-3-9/h8-9,11H,2-7H2,1H3
InChIKeyGQKAXLNOWZWWNA-UHFFFAOYSA-N
MW303.83 g/mol
LogP0.36
Rot. Bonds5

About N-(3-chloro-2-methylpropyl)-1,1-dioxothiane-4-sulfonamide

N-(3-chloro-2-methylpropyl)-1,1-dioxothiane-4-sulfonamide (PubChem CID 65037469) has the molecular formula C9H18ClNO4S2 and a molecular weight of 303.83 g/mol. Its IUPAC name is N-(3-chloro-2-methylpropyl)-1,1-dioxothiane-4-sulfonamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylpropyl)-1,1-dioxothiane-4-sulfonamide
PubChem CID65037469
Molecular FormulaC9H18ClNO4S2
Molecular Weight303.83 g/mol
Exact Mass303.04
IUPAC NameN-(3-chloro-2-methylpropyl)-1,1-dioxothiane-4-sulfonamide
SMILESCC(CCl)CNS(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H18ClNO4S2/c1-8(6-10)7-11-17(14,15)9-2-4-16(12,13)5-3-9/h8-9,11H,2-7H2,1H3
InChIKeyGQKAXLNOWZWWNA-UHFFFAOYSA-N
XLogP0.36
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylpropyl)-1,1-dioxothiane-4-sulfonamide?
The IUPAC name of N-(3-chloro-2-methylpropyl)-1,1-dioxothiane-4-sulfonamide (CID 65037469) is N-(3-chloro-2-methylpropyl)-1,1-dioxothiane-4-sulfonamide.
What is the SMILES notation for N-(3-chloro-2-methylpropyl)-1,1-dioxothiane-4-sulfonamide?
The canonical SMILES for N-(3-chloro-2-methylpropyl)-1,1-dioxothiane-4-sulfonamide is CC(CCl)CNS(=O)(=O)C1CCS(=O)(=O)CC1.
What is the InChIKey of N-(3-chloro-2-methylpropyl)-1,1-dioxothiane-4-sulfonamide?
The InChIKey is GQKAXLNOWZWWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO4S2/c1-8(6-10)7-11-17(14,15)9-2-4-16(12,13)5-3-9/h8-9,11H,2-7H2,1H3.
What are the key properties of N-(3-chloro-2-methylpropyl)-1,1-dioxothiane-4-sulfonamide?
N-(3-chloro-2-methylpropyl)-1,1-dioxothiane-4-sulfonamide has a molecular weight of 303.83 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylpropyl)-1,1-dioxothiane-4-sulfonamide is sourced from PubChem (CID 65037469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).