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

C10H20ClNO4S2 — CID 79268090

IUPACN-(1-chloro-3-methylbutan-2-yl)-1,1-dioxothiane-4-sulfonamide
SMILESCC(C)C(CCl)NS(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C10H20ClNO4S2/c1-8(2)10(7-11)12-18(15,16)9-3-5-17(13,14)6-4-9/h8-10,12H,3-7H2,1-2H3
InChIKeyCQUKVXVMAFXANK-UHFFFAOYSA-N
MW317.86 g/mol
LogP0.75
Rot. Bonds5

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

N-(1-chloro-3-methylbutan-2-yl)-1,1-dioxothiane-4-sulfonamide (PubChem CID 79268090) has the molecular formula C10H20ClNO4S2 and a molecular weight of 317.86 g/mol. Its IUPAC name is N-(1-chloro-3-methylbutan-2-yl)-1,1-dioxothiane-4-sulfonamide.

Molecular Properties

Compound NameN-(1-chloro-3-methylbutan-2-yl)-1,1-dioxothiane-4-sulfonamide
PubChem CID79268090
Molecular FormulaC10H20ClNO4S2
Molecular Weight317.86 g/mol
Exact Mass317.05
IUPAC NameN-(1-chloro-3-methylbutan-2-yl)-1,1-dioxothiane-4-sulfonamide
SMILESCC(C)C(CCl)NS(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C10H20ClNO4S2/c1-8(2)10(7-11)12-18(15,16)9-3-5-17(13,14)6-4-9/h8-10,12H,3-7H2,1-2H3
InChIKeyCQUKVXVMAFXANK-UHFFFAOYSA-N
XLogP0.75
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-1,1-dioxothiane-4-sulfonamide?
The IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-1,1-dioxothiane-4-sulfonamide (CID 79268090) is N-(1-chloro-3-methylbutan-2-yl)-1,1-dioxothiane-4-sulfonamide.
What is the SMILES notation for N-(1-chloro-3-methylbutan-2-yl)-1,1-dioxothiane-4-sulfonamide?
The canonical SMILES for N-(1-chloro-3-methylbutan-2-yl)-1,1-dioxothiane-4-sulfonamide is CC(C)C(CCl)NS(=O)(=O)C1CCS(=O)(=O)CC1.
What is the InChIKey of N-(1-chloro-3-methylbutan-2-yl)-1,1-dioxothiane-4-sulfonamide?
The InChIKey is CQUKVXVMAFXANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20ClNO4S2/c1-8(2)10(7-11)12-18(15,16)9-3-5-17(13,14)6-4-9/h8-10,12H,3-7H2,1-2H3.
What are the key properties of N-(1-chloro-3-methylbutan-2-yl)-1,1-dioxothiane-4-sulfonamide?
N-(1-chloro-3-methylbutan-2-yl)-1,1-dioxothiane-4-sulfonamide has a molecular weight of 317.86 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylbutan-2-yl)-1,1-dioxothiane-4-sulfonamide is sourced from PubChem (CID 79268090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).