3-methylsulfonyl-N,N-dipropylbenzenesulfonamide

C13H21NO4S2 — CID 6462451

IUPAC3-methylsulfonyl-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C13H21NO4S2/c1-4-9-14(10-5-2)20(17,18)13-8-6-7-12(11-13)19(3,15)16/h6-8,11H,4-5,9-10H2,1-3H3
InChIKeyVGKPDLORELXZNL-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.90
Rot. Bonds7

About 3-methylsulfonyl-N,N-dipropylbenzenesulfonamide

3-methylsulfonyl-N,N-dipropylbenzenesulfonamide (PubChem CID 6462451) has the molecular formula C13H21NO4S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 3-methylsulfonyl-N,N-dipropylbenzenesulfonamide.

Molecular Properties

Compound Name3-methylsulfonyl-N,N-dipropylbenzenesulfonamide
PubChem CID6462451
Molecular FormulaC13H21NO4S2
Molecular Weight319.45 g/mol
Exact Mass319.09
IUPAC Name3-methylsulfonyl-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C13H21NO4S2/c1-4-9-14(10-5-2)20(17,18)13-8-6-7-12(11-13)19(3,15)16/h6-8,11H,4-5,9-10H2,1-3H3
InChIKeyVGKPDLORELXZNL-UHFFFAOYSA-N
XLogP1.90
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N,N-dipropylbenzenesulfonamide?
The IUPAC name of 3-methylsulfonyl-N,N-dipropylbenzenesulfonamide (CID 6462451) is 3-methylsulfonyl-N,N-dipropylbenzenesulfonamide.
What is the SMILES notation for 3-methylsulfonyl-N,N-dipropylbenzenesulfonamide?
The canonical SMILES for 3-methylsulfonyl-N,N-dipropylbenzenesulfonamide is CCCN(CCC)S(=O)(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 3-methylsulfonyl-N,N-dipropylbenzenesulfonamide?
The InChIKey is VGKPDLORELXZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S2/c1-4-9-14(10-5-2)20(17,18)13-8-6-7-12(11-13)19(3,15)16/h6-8,11H,4-5,9-10H2,1-3H3.
What are the key properties of 3-methylsulfonyl-N,N-dipropylbenzenesulfonamide?
3-methylsulfonyl-N,N-dipropylbenzenesulfonamide has a molecular weight of 319.45 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N,N-dipropylbenzenesulfonamide is sourced from PubChem (CID 6462451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).