3-(propylamino)-N-(2,4,6-tribromophenyl)propane-1-sulfonamide

C12H17Br3N2O2S — CID 106002412

IUPAC3-(propylamino)-N-(2,4,6-tribromophenyl)propane-1-sulfonamide
SMILESCCCNCCCS(=O)(=O)Nc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C12H17Br3N2O2S/c1-2-4-16-5-3-6-20(18,19)17-12-10(14)7-9(13)8-11(12)15/h7-8,16-17H,2-6H2,1H3
InChIKeyHIKKFUQEVVQROE-UHFFFAOYSA-N
MW493.06 g/mol
LogP4.11
Rot. Bonds8

About 3-(propylamino)-N-(2,4,6-tribromophenyl)propane-1-sulfonamide

3-(propylamino)-N-(2,4,6-tribromophenyl)propane-1-sulfonamide (PubChem CID 106002412) has the molecular formula C12H17Br3N2O2S and a molecular weight of 493.06 g/mol. Its IUPAC name is 3-(propylamino)-N-(2,4,6-tribromophenyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-(propylamino)-N-(2,4,6-tribromophenyl)propane-1-sulfonamide
PubChem CID106002412
Molecular FormulaC12H17Br3N2O2S
Molecular Weight493.06 g/mol
Exact Mass489.86
IUPAC Name3-(propylamino)-N-(2,4,6-tribromophenyl)propane-1-sulfonamide
SMILESCCCNCCCS(=O)(=O)Nc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C12H17Br3N2O2S/c1-2-4-16-5-3-6-20(18,19)17-12-10(14)7-9(13)8-11(12)15/h7-8,16-17H,2-6H2,1H3
InChIKeyHIKKFUQEVVQROE-UHFFFAOYSA-N
XLogP4.11
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.06
LogP ≤ 54.11
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

4-(ethylamino)-N-(2,4,6-tribromophenyl)butane-1-sulfonamide
CID 106002477
N-(2,6-dibromophenyl)-3-(propylamino)propane-1-sulfonamide
CID 106088845
4-hydroxy-N-(2,4,6-tribromophenyl)butane-1-sulfonamide
CID 114134333
N-(2,6-dibromophenyl)-3-(ethylamino)propane-1-sulfonamide
CID 114142503
N-(5-bromo-3-methyl-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide
CID 106076811
N-(2,6-dibromo-4-methylphenyl)propane-1-sulfonamide
CID 60640320
N-(2,4-dibromophenyl)-2-(propylamino)ethanesulfonamide
CID 106003339
N-(2-bromo-5-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106076580
N-(5-bromo-4-fluoro-2-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106087809
N-(2,6-dichloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide
CID 106075621
N-(2-bromo-5-chloro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106078956
N-(2-bromo-4,6-dimethylphenyl)-4-(ethylamino)butane-1-sulfonamide
CID 106072927

Frequently Asked Questions

What is the IUPAC name of 3-(propylamino)-N-(2,4,6-tribromophenyl)propane-1-sulfonamide?
The IUPAC name of 3-(propylamino)-N-(2,4,6-tribromophenyl)propane-1-sulfonamide (CID 106002412) is 3-(propylamino)-N-(2,4,6-tribromophenyl)propane-1-sulfonamide.
What is the SMILES notation for 3-(propylamino)-N-(2,4,6-tribromophenyl)propane-1-sulfonamide?
The canonical SMILES for 3-(propylamino)-N-(2,4,6-tribromophenyl)propane-1-sulfonamide is CCCNCCCS(=O)(=O)Nc1c(Br)cc(Br)cc1Br.
What is the InChIKey of 3-(propylamino)-N-(2,4,6-tribromophenyl)propane-1-sulfonamide?
The InChIKey is HIKKFUQEVVQROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br3N2O2S/c1-2-4-16-5-3-6-20(18,19)17-12-10(14)7-9(13)8-11(12)15/h7-8,16-17H,2-6H2,1H3.
What are the key properties of 3-(propylamino)-N-(2,4,6-tribromophenyl)propane-1-sulfonamide?
3-(propylamino)-N-(2,4,6-tribromophenyl)propane-1-sulfonamide has a molecular weight of 493.06 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylamino)-N-(2,4,6-tribromophenyl)propane-1-sulfonamide is sourced from PubChem (CID 106002412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).