N-(1-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide

C7H17NO5S2 — CID 59288280

IUPACN-(1-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide
SMILESCCC(O)NS(=O)(=O)CCCS(C)(=O)=O
InChIInChI=1S/C7H17NO5S2/c1-3-7(9)8-15(12,13)6-4-5-14(2,10)11/h7-9H,3-6H2,1-2H3
InChIKeyVCJCFVPZRAUGEC-UHFFFAOYSA-N
MW259.35 g/mol
LogP-0.93
Rot. Bonds7

About N-(1-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide

N-(1-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide (PubChem CID 59288280) has the molecular formula C7H17NO5S2 and a molecular weight of 259.35 g/mol. Its IUPAC name is N-(1-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-(1-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide
PubChem CID59288280
Molecular FormulaC7H17NO5S2
Molecular Weight259.35 g/mol
Exact Mass259.05
IUPAC NameN-(1-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide
SMILESCCC(O)NS(=O)(=O)CCCS(C)(=O)=O
InChIInChI=1S/C7H17NO5S2/c1-3-7(9)8-15(12,13)6-4-5-14(2,10)11/h7-9H,3-6H2,1-2H3
InChIKeyVCJCFVPZRAUGEC-UHFFFAOYSA-N
XLogP-0.93
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide?
The IUPAC name of N-(1-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide (CID 59288280) is N-(1-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide.
What is the SMILES notation for N-(1-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide?
The canonical SMILES for N-(1-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide is CCC(O)NS(=O)(=O)CCCS(C)(=O)=O.
What is the InChIKey of N-(1-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide?
The InChIKey is VCJCFVPZRAUGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO5S2/c1-3-7(9)8-15(12,13)6-4-5-14(2,10)11/h7-9H,3-6H2,1-2H3.
What are the key properties of N-(1-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide?
N-(1-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide has a molecular weight of 259.35 g/mol, XLogP of -0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide is sourced from PubChem (CID 59288280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).