5-bromo-N-butyl-2-methoxy-N-methylbenzenesulfonamide

C12H18BrNO3S — CID 4992201

IUPAC5-bromo-N-butyl-2-methoxy-N-methylbenzenesulfonamide
SMILESCCCCN(C)S(=O)(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C12H18BrNO3S/c1-4-5-8-14(2)18(15,16)12-9-10(13)6-7-11(12)17-3/h6-7,9H,4-5,8H2,1-3H3
InChIKeyIQGBGIZGIKGRLG-UHFFFAOYSA-N
MW336.25 g/mol
LogP2.88
Rot. Bonds6

About 5-bromo-N-butyl-2-methoxy-N-methylbenzenesulfonamide

5-bromo-N-butyl-2-methoxy-N-methylbenzenesulfonamide (PubChem CID 4992201) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is 5-bromo-N-butyl-2-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-butyl-2-methoxy-N-methylbenzenesulfonamide
PubChem CID4992201
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC Name5-bromo-N-butyl-2-methoxy-N-methylbenzenesulfonamide
SMILESCCCCN(C)S(=O)(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C12H18BrNO3S/c1-4-5-8-14(2)18(15,16)12-9-10(13)6-7-11(12)17-3/h6-7,9H,4-5,8H2,1-3H3
InChIKeyIQGBGIZGIKGRLG-UHFFFAOYSA-N
XLogP2.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-butyl-2-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of 5-bromo-N-butyl-2-methoxy-N-methylbenzenesulfonamide (CID 4992201) is 5-bromo-N-butyl-2-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-butyl-2-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 5-bromo-N-butyl-2-methoxy-N-methylbenzenesulfonamide is CCCCN(C)S(=O)(=O)c1cc(Br)ccc1OC.
What is the InChIKey of 5-bromo-N-butyl-2-methoxy-N-methylbenzenesulfonamide?
The InChIKey is IQGBGIZGIKGRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-4-5-8-14(2)18(15,16)12-9-10(13)6-7-11(12)17-3/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 5-bromo-N-butyl-2-methoxy-N-methylbenzenesulfonamide?
5-bromo-N-butyl-2-methoxy-N-methylbenzenesulfonamide has a molecular weight of 336.25 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-butyl-2-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 4992201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).