3-bromo-N-[3-(tert-butylamino)propyl]benzenesulfonamide

C13H21BrN2O2S — CID 91970637

IUPAC3-bromo-N-[3-(tert-butylamino)propyl]benzenesulfonamide
SMILESCC(C)(C)NCCCNS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C13H21BrN2O2S/c1-13(2,3)15-8-5-9-16-19(17,18)12-7-4-6-11(14)10-12/h4,6-7,10,15-16H,5,8-9H2,1-3H3
InChIKeyRODGWPYKZDULCB-UHFFFAOYSA-N
MW349.29 g/mol
LogP2.51
Rot. Bonds6

About 3-bromo-N-[3-(tert-butylamino)propyl]benzenesulfonamide

3-bromo-N-[3-(tert-butylamino)propyl]benzenesulfonamide (PubChem CID 91970637) has the molecular formula C13H21BrN2O2S and a molecular weight of 349.29 g/mol. Its IUPAC name is 3-bromo-N-[3-(tert-butylamino)propyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[3-(tert-butylamino)propyl]benzenesulfonamide
PubChem CID91970637
Molecular FormulaC13H21BrN2O2S
Molecular Weight349.29 g/mol
Exact Mass348.05
IUPAC Name3-bromo-N-[3-(tert-butylamino)propyl]benzenesulfonamide
SMILESCC(C)(C)NCCCNS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C13H21BrN2O2S/c1-13(2,3)15-8-5-9-16-19(17,18)12-7-4-6-11(14)10-12/h4,6-7,10,15-16H,5,8-9H2,1-3H3
InChIKeyRODGWPYKZDULCB-UHFFFAOYSA-N
XLogP2.51
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(tert-butylamino)propyl]benzenesulfonamide?
The IUPAC name of 3-bromo-N-[3-(tert-butylamino)propyl]benzenesulfonamide (CID 91970637) is 3-bromo-N-[3-(tert-butylamino)propyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[3-(tert-butylamino)propyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-N-[3-(tert-butylamino)propyl]benzenesulfonamide is CC(C)(C)NCCCNS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[3-(tert-butylamino)propyl]benzenesulfonamide?
The InChIKey is RODGWPYKZDULCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2S/c1-13(2,3)15-8-5-9-16-19(17,18)12-7-4-6-11(14)10-12/h4,6-7,10,15-16H,5,8-9H2,1-3H3.
What are the key properties of 3-bromo-N-[3-(tert-butylamino)propyl]benzenesulfonamide?
3-bromo-N-[3-(tert-butylamino)propyl]benzenesulfonamide has a molecular weight of 349.29 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-(tert-butylamino)propyl]benzenesulfonamide is sourced from PubChem (CID 91970637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).