N-(2,3-dihydroxypropyl)-4-methylsulfonylbutane-2-sulfonamide

C8H19NO6S2 — CID 164784893

IUPACN-(2,3-dihydroxypropyl)-4-methylsulfonylbutane-2-sulfonamide
SMILESCC(CCS(C)(=O)=O)S(=O)(=O)NCC(O)CO
InChIInChI=1S/C8H19NO6S2/c1-7(3-4-16(2,12)13)17(14,15)9-5-8(11)6-10/h7-11H,3-6H2,1-2H3
InChIKeyJIGDEALLBHHXQQ-UHFFFAOYSA-N
MW289.38 g/mol
LogP-1.92
Rot. Bonds8

About N-(2,3-dihydroxypropyl)-4-methylsulfonylbutane-2-sulfonamide

N-(2,3-dihydroxypropyl)-4-methylsulfonylbutane-2-sulfonamide (PubChem CID 164784893) has the molecular formula C8H19NO6S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-4-methylsulfonylbutane-2-sulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-4-methylsulfonylbutane-2-sulfonamide
PubChem CID164784893
Molecular FormulaC8H19NO6S2
Molecular Weight289.38 g/mol
Exact Mass289.07
IUPAC NameN-(2,3-dihydroxypropyl)-4-methylsulfonylbutane-2-sulfonamide
SMILESCC(CCS(C)(=O)=O)S(=O)(=O)NCC(O)CO
InChIInChI=1S/C8H19NO6S2/c1-7(3-4-16(2,12)13)17(14,15)9-5-8(11)6-10/h7-11H,3-6H2,1-2H3
InChIKeyJIGDEALLBHHXQQ-UHFFFAOYSA-N
XLogP-1.92
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 5-1.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-4-methylsulfonylbutane-2-sulfonamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-4-methylsulfonylbutane-2-sulfonamide (CID 164784893) is N-(2,3-dihydroxypropyl)-4-methylsulfonylbutane-2-sulfonamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-4-methylsulfonylbutane-2-sulfonamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-4-methylsulfonylbutane-2-sulfonamide is CC(CCS(C)(=O)=O)S(=O)(=O)NCC(O)CO.
What is the InChIKey of N-(2,3-dihydroxypropyl)-4-methylsulfonylbutane-2-sulfonamide?
The InChIKey is JIGDEALLBHHXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO6S2/c1-7(3-4-16(2,12)13)17(14,15)9-5-8(11)6-10/h7-11H,3-6H2,1-2H3.
What are the key properties of N-(2,3-dihydroxypropyl)-4-methylsulfonylbutane-2-sulfonamide?
N-(2,3-dihydroxypropyl)-4-methylsulfonylbutane-2-sulfonamide has a molecular weight of 289.38 g/mol, XLogP of -1.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-4-methylsulfonylbutane-2-sulfonamide is sourced from PubChem (CID 164784893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).