N-butyl-N-methyl-2-methylsulfonylbenzenesulfonamide

C12H19NO4S2 — CID 86922492

IUPACN-butyl-N-methyl-2-methylsulfonylbenzenesulfonamide
SMILESCCCCN(C)S(=O)(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C12H19NO4S2/c1-4-5-10-13(2)19(16,17)12-9-7-6-8-11(12)18(3,14)15/h6-9H,4-5,10H2,1-3H3
InChIKeyDCBHZSJPZHIVOL-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.51
Rot. Bonds6

About N-butyl-N-methyl-2-methylsulfonylbenzenesulfonamide

N-butyl-N-methyl-2-methylsulfonylbenzenesulfonamide (PubChem CID 86922492) has the molecular formula C12H19NO4S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is N-butyl-N-methyl-2-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-N-methyl-2-methylsulfonylbenzenesulfonamide
PubChem CID86922492
Molecular FormulaC12H19NO4S2
Molecular Weight305.42 g/mol
Exact Mass305.08
IUPAC NameN-butyl-N-methyl-2-methylsulfonylbenzenesulfonamide
SMILESCCCCN(C)S(=O)(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C12H19NO4S2/c1-4-5-10-13(2)19(16,17)12-9-7-6-8-11(12)18(3,14)15/h6-9H,4-5,10H2,1-3H3
InChIKeyDCBHZSJPZHIVOL-UHFFFAOYSA-N
XLogP1.51
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-2-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-butyl-N-methyl-2-methylsulfonylbenzenesulfonamide (CID 86922492) is N-butyl-N-methyl-2-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-butyl-N-methyl-2-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-butyl-N-methyl-2-methylsulfonylbenzenesulfonamide is CCCCN(C)S(=O)(=O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of N-butyl-N-methyl-2-methylsulfonylbenzenesulfonamide?
The InChIKey is DCBHZSJPZHIVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S2/c1-4-5-10-13(2)19(16,17)12-9-7-6-8-11(12)18(3,14)15/h6-9H,4-5,10H2,1-3H3.
What are the key properties of N-butyl-N-methyl-2-methylsulfonylbenzenesulfonamide?
N-butyl-N-methyl-2-methylsulfonylbenzenesulfonamide has a molecular weight of 305.42 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-2-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 86922492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).