N-(3-bromo-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide

C12H20BrN3O2S — CID 106062206

IUPACN-(3-bromo-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)Nc1ncccc1Br
InChIInChI=1S/C12H20BrN3O2S/c1-2-7-14-8-3-4-10-19(17,18)16-12-11(13)6-5-9-15-12/h5-6,9,14H,2-4,7-8,10H2,1H3,(H,15,16)
InChIKeyMASJXHUXEAVBSY-UHFFFAOYSA-N
MW350.28 g/mol
LogP2.37
Rot. Bonds9

About N-(3-bromo-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide

N-(3-bromo-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide (PubChem CID 106062206) has the molecular formula C12H20BrN3O2S and a molecular weight of 350.28 g/mol. Its IUPAC name is N-(3-bromo-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-bromo-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide
PubChem CID106062206
Molecular FormulaC12H20BrN3O2S
Molecular Weight350.28 g/mol
Exact Mass349.05
IUPAC NameN-(3-bromo-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)Nc1ncccc1Br
InChIInChI=1S/C12H20BrN3O2S/c1-2-7-14-8-3-4-10-19(17,18)16-12-11(13)6-5-9-15-12/h5-6,9,14H,2-4,7-8,10H2,1H3,(H,15,16)
InChIKeyMASJXHUXEAVBSY-UHFFFAOYSA-N
XLogP2.37
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromo-2-pyridinyl)-4-(ethylamino)butane-1-sulfonamide
CID 106062119
N-(3-chloro-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide
CID 106086632
N-(2,6-dibromophenyl)-3-(propylamino)propane-1-sulfonamide
CID 106088845
N-(5-bromo-3-methyl-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide
CID 106076811
N-(2-bromo-5-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106076580
N-(3-bromo-4-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106067034
N-(4-bromo-3-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106076643
N-(4-ethylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 107236784
3-(propylamino)-N-(2,4,6-tribromophenyl)propane-1-sulfonamide
CID 106002412
N-(5-bromo-4-fluoro-2-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106087809
N-(2,6-dimethyl-3-pyridinyl)-4-(propylamino)butane-1-sulfonamide
CID 106071169
N-(2-bromo-5-chloro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106078956

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide?
The IUPAC name of N-(3-bromo-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide (CID 106062206) is N-(3-bromo-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide.
What is the SMILES notation for N-(3-bromo-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide?
The canonical SMILES for N-(3-bromo-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide is CCCNCCCCS(=O)(=O)Nc1ncccc1Br.
What is the InChIKey of N-(3-bromo-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide?
The InChIKey is MASJXHUXEAVBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2S/c1-2-7-14-8-3-4-10-19(17,18)16-12-11(13)6-5-9-15-12/h5-6,9,14H,2-4,7-8,10H2,1H3,(H,15,16).
What are the key properties of N-(3-bromo-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide?
N-(3-bromo-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide has a molecular weight of 350.28 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide is sourced from PubChem (CID 106062206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).