4-(4,6-dimethyl-1,3-dioxan-2-yl)butane-1-sulfonamide

C10H21NO4S — CID 59641532

IUPAC4-(4,6-dimethyl-1,3-dioxan-2-yl)butane-1-sulfonamide
SMILESCC1CC(C)OC(CCCCS(N)(=O)=O)O1
InChIInChI=1S/C10H21NO4S/c1-8-7-9(2)15-10(14-8)5-3-4-6-16(11,12)13/h8-10H,3-7H2,1-2H3,(H2,11,12,13)
InChIKeyMKOVJNIIAVHAAO-UHFFFAOYSA-N
MW251.35 g/mol
LogP0.99
Rot. Bonds5

About 4-(4,6-dimethyl-1,3-dioxan-2-yl)butane-1-sulfonamide

4-(4,6-dimethyl-1,3-dioxan-2-yl)butane-1-sulfonamide (PubChem CID 59641532) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is 4-(4,6-dimethyl-1,3-dioxan-2-yl)butane-1-sulfonamide.

Molecular Properties

Compound Name4-(4,6-dimethyl-1,3-dioxan-2-yl)butane-1-sulfonamide
PubChem CID59641532
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Name4-(4,6-dimethyl-1,3-dioxan-2-yl)butane-1-sulfonamide
SMILESCC1CC(C)OC(CCCCS(N)(=O)=O)O1
InChIInChI=1S/C10H21NO4S/c1-8-7-9(2)15-10(14-8)5-3-4-6-16(11,12)13/h8-10H,3-7H2,1-2H3,(H2,11,12,13)
InChIKeyMKOVJNIIAVHAAO-UHFFFAOYSA-N
XLogP0.99
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dimethyl-1,3-dioxan-2-yl)butane-1-sulfonamide?
The IUPAC name of 4-(4,6-dimethyl-1,3-dioxan-2-yl)butane-1-sulfonamide (CID 59641532) is 4-(4,6-dimethyl-1,3-dioxan-2-yl)butane-1-sulfonamide.
What is the SMILES notation for 4-(4,6-dimethyl-1,3-dioxan-2-yl)butane-1-sulfonamide?
The canonical SMILES for 4-(4,6-dimethyl-1,3-dioxan-2-yl)butane-1-sulfonamide is CC1CC(C)OC(CCCCS(N)(=O)=O)O1.
What is the InChIKey of 4-(4,6-dimethyl-1,3-dioxan-2-yl)butane-1-sulfonamide?
The InChIKey is MKOVJNIIAVHAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4S/c1-8-7-9(2)15-10(14-8)5-3-4-6-16(11,12)13/h8-10H,3-7H2,1-2H3,(H2,11,12,13).
What are the key properties of 4-(4,6-dimethyl-1,3-dioxan-2-yl)butane-1-sulfonamide?
4-(4,6-dimethyl-1,3-dioxan-2-yl)butane-1-sulfonamide has a molecular weight of 251.35 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dimethyl-1,3-dioxan-2-yl)butane-1-sulfonamide is sourced from PubChem (CID 59641532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).