N-(3-methoxypropyl)-4-methylsulfonylbutane-2-sulfonamide

C9H21NO5S2 — CID 58592013

IUPACN-(3-methoxypropyl)-4-methylsulfonylbutane-2-sulfonamide
SMILESCOCCCNS(=O)(=O)C(C)CCS(C)(=O)=O
InChIInChI=1S/C9H21NO5S2/c1-9(5-8-16(3,11)12)17(13,14)10-6-4-7-15-2/h9-10H,4-8H2,1-3H3
InChIKeyQOWXCCKPMWDDAB-UHFFFAOYSA-N
MW287.40 g/mol
LogP-0.23
Rot. Bonds9

About N-(3-methoxypropyl)-4-methylsulfonylbutane-2-sulfonamide

N-(3-methoxypropyl)-4-methylsulfonylbutane-2-sulfonamide (PubChem CID 58592013) has the molecular formula C9H21NO5S2 and a molecular weight of 287.40 g/mol. Its IUPAC name is N-(3-methoxypropyl)-4-methylsulfonylbutane-2-sulfonamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-4-methylsulfonylbutane-2-sulfonamide
PubChem CID58592013
Molecular FormulaC9H21NO5S2
Molecular Weight287.40 g/mol
Exact Mass287.09
IUPAC NameN-(3-methoxypropyl)-4-methylsulfonylbutane-2-sulfonamide
SMILESCOCCCNS(=O)(=O)C(C)CCS(C)(=O)=O
InChIInChI=1S/C9H21NO5S2/c1-9(5-8-16(3,11)12)17(13,14)10-6-4-7-15-2/h9-10H,4-8H2,1-3H3
InChIKeyQOWXCCKPMWDDAB-UHFFFAOYSA-N
XLogP-0.23
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-(3-methoxypropyl)-4-methylsulfonylbutane-2-sulfonamide?
The IUPAC name of N-(3-methoxypropyl)-4-methylsulfonylbutane-2-sulfonamide (CID 58592013) is N-(3-methoxypropyl)-4-methylsulfonylbutane-2-sulfonamide.
What is the SMILES notation for N-(3-methoxypropyl)-4-methylsulfonylbutane-2-sulfonamide?
The canonical SMILES for N-(3-methoxypropyl)-4-methylsulfonylbutane-2-sulfonamide is COCCCNS(=O)(=O)C(C)CCS(C)(=O)=O.
What is the InChIKey of N-(3-methoxypropyl)-4-methylsulfonylbutane-2-sulfonamide?
The InChIKey is QOWXCCKPMWDDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO5S2/c1-9(5-8-16(3,11)12)17(13,14)10-6-4-7-15-2/h9-10H,4-8H2,1-3H3.
What are the key properties of N-(3-methoxypropyl)-4-methylsulfonylbutane-2-sulfonamide?
N-(3-methoxypropyl)-4-methylsulfonylbutane-2-sulfonamide has a molecular weight of 287.40 g/mol, XLogP of -0.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-4-methylsulfonylbutane-2-sulfonamide is sourced from PubChem (CID 58592013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).