4-bromo-N-[3-(dimethylamino)-2-methylpropyl]benzenesulfonamide

C12H19BrN2O2S — CID 2953567

IUPAC4-bromo-N-[3-(dimethylamino)-2-methylpropyl]benzenesulfonamide
SMILESCC(CNS(=O)(=O)c1ccc(Br)cc1)CN(C)C
InChIInChI=1S/C12H19BrN2O2S/c1-10(9-15(2)3)8-14-18(16,17)12-6-4-11(13)5-7-12/h4-7,10,14H,8-9H2,1-3H3
InChIKeyQZQNRIIGYNUNKN-UHFFFAOYSA-N
MW335.27 g/mol
LogP1.93
Rot. Bonds6

About 4-bromo-N-[3-(dimethylamino)-2-methylpropyl]benzenesulfonamide

4-bromo-N-[3-(dimethylamino)-2-methylpropyl]benzenesulfonamide (PubChem CID 2953567) has the molecular formula C12H19BrN2O2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 4-bromo-N-[3-(dimethylamino)-2-methylpropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-(dimethylamino)-2-methylpropyl]benzenesulfonamide
PubChem CID2953567
Molecular FormulaC12H19BrN2O2S
Molecular Weight335.27 g/mol
Exact Mass334.04
IUPAC Name4-bromo-N-[3-(dimethylamino)-2-methylpropyl]benzenesulfonamide
SMILESCC(CNS(=O)(=O)c1ccc(Br)cc1)CN(C)C
InChIInChI=1S/C12H19BrN2O2S/c1-10(9-15(2)3)8-14-18(16,17)12-6-4-11(13)5-7-12/h4-7,10,14H,8-9H2,1-3H3
InChIKeyQZQNRIIGYNUNKN-UHFFFAOYSA-N
XLogP1.93
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(dimethylamino)-2-methylpropyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-(dimethylamino)-2-methylpropyl]benzenesulfonamide (CID 2953567) is 4-bromo-N-[3-(dimethylamino)-2-methylpropyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-(dimethylamino)-2-methylpropyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-(dimethylamino)-2-methylpropyl]benzenesulfonamide is CC(CNS(=O)(=O)c1ccc(Br)cc1)CN(C)C.
What is the InChIKey of 4-bromo-N-[3-(dimethylamino)-2-methylpropyl]benzenesulfonamide?
The InChIKey is QZQNRIIGYNUNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2S/c1-10(9-15(2)3)8-14-18(16,17)12-6-4-11(13)5-7-12/h4-7,10,14H,8-9H2,1-3H3.
What are the key properties of 4-bromo-N-[3-(dimethylamino)-2-methylpropyl]benzenesulfonamide?
4-bromo-N-[3-(dimethylamino)-2-methylpropyl]benzenesulfonamide has a molecular weight of 335.27 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(dimethylamino)-2-methylpropyl]benzenesulfonamide is sourced from PubChem (CID 2953567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).