N-(2,6-dibromophenyl)-3-(propylamino)propane-1-sulfonamide

C12H18Br2N2O2S — CID 106088845

IUPACN-(2,6-dibromophenyl)-3-(propylamino)propane-1-sulfonamide
SMILESCCCNCCCS(=O)(=O)Nc1c(Br)cccc1Br
InChIInChI=1S/C12H18Br2N2O2S/c1-2-7-15-8-4-9-19(17,18)16-12-10(13)5-3-6-11(12)14/h3,5-6,15-16H,2,4,7-9H2,1H3
InChIKeyGPRUJJOAWRZLDO-UHFFFAOYSA-N
MW414.16 g/mol
LogP3.34
Rot. Bonds8

About N-(2,6-dibromophenyl)-3-(propylamino)propane-1-sulfonamide

N-(2,6-dibromophenyl)-3-(propylamino)propane-1-sulfonamide (PubChem CID 106088845) has the molecular formula C12H18Br2N2O2S and a molecular weight of 414.16 g/mol. Its IUPAC name is N-(2,6-dibromophenyl)-3-(propylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-(2,6-dibromophenyl)-3-(propylamino)propane-1-sulfonamide
PubChem CID106088845
Molecular FormulaC12H18Br2N2O2S
Molecular Weight414.16 g/mol
Exact Mass411.95
IUPAC NameN-(2,6-dibromophenyl)-3-(propylamino)propane-1-sulfonamide
SMILESCCCNCCCS(=O)(=O)Nc1c(Br)cccc1Br
InChIInChI=1S/C12H18Br2N2O2S/c1-2-7-15-8-4-9-19(17,18)16-12-10(13)5-3-6-11(12)14/h3,5-6,15-16H,2,4,7-9H2,1H3
InChIKeyGPRUJJOAWRZLDO-UHFFFAOYSA-N
XLogP3.34
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.16
LogP ≤ 53.34
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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Related Compounds

N-(2,6-dibromophenyl)-3-(ethylamino)propane-1-sulfonamide
CID 114142503
3-(propylamino)-N-(2,4,6-tribromophenyl)propane-1-sulfonamide
CID 106002412
N-(3-bromo-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide
CID 106062206
N-(2-bromo-6-fluorophenyl)-3-(methylamino)propane-1-sulfonamide
CID 106089645
4-chloro-N-(2,6-dibromophenyl)butane-1-sulfonamide
CID 107602655
N-(2-chlorophenyl)-3-(propylamino)propane-1-sulfonamide
CID 114141241
N-(3-fluoro-2-methylphenyl)-3-(propylamino)propane-1-sulfonamide
CID 106018387
3-(propylamino)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propane-1-sulfonamide
CID 106057677
3-(propylamino)-N-(2-propylphenyl)propane-1-sulfonamide
CID 106003440
N-(2-bromo-6-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 107601145
N-(2-bromo-5-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106076580
4-(ethylamino)-N-(2,4,6-tribromophenyl)butane-1-sulfonamide
CID 106002477

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dibromophenyl)-3-(propylamino)propane-1-sulfonamide?
The IUPAC name of N-(2,6-dibromophenyl)-3-(propylamino)propane-1-sulfonamide (CID 106088845) is N-(2,6-dibromophenyl)-3-(propylamino)propane-1-sulfonamide.
What is the SMILES notation for N-(2,6-dibromophenyl)-3-(propylamino)propane-1-sulfonamide?
The canonical SMILES for N-(2,6-dibromophenyl)-3-(propylamino)propane-1-sulfonamide is CCCNCCCS(=O)(=O)Nc1c(Br)cccc1Br.
What is the InChIKey of N-(2,6-dibromophenyl)-3-(propylamino)propane-1-sulfonamide?
The InChIKey is GPRUJJOAWRZLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Br2N2O2S/c1-2-7-15-8-4-9-19(17,18)16-12-10(13)5-3-6-11(12)14/h3,5-6,15-16H,2,4,7-9H2,1H3.
What are the key properties of N-(2,6-dibromophenyl)-3-(propylamino)propane-1-sulfonamide?
N-(2,6-dibromophenyl)-3-(propylamino)propane-1-sulfonamide has a molecular weight of 414.16 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dibromophenyl)-3-(propylamino)propane-1-sulfonamide is sourced from PubChem (CID 106088845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).