N-(3-bromopropyl)-N-propan-2-yl-2-pyridin-2-ylethanesulfonamide

C13H21BrN2O2S — CID 80673058

IUPACN-(3-bromopropyl)-N-propan-2-yl-2-pyridin-2-ylethanesulfonamide
SMILESCC(C)N(CCCBr)S(=O)(=O)CCc1ccccn1
InChIInChI=1S/C13H21BrN2O2S/c1-12(2)16(10-5-8-14)19(17,18)11-7-13-6-3-4-9-15-13/h3-4,6,9,12H,5,7-8,10-11H2,1-2H3
InChIKeyRAMPBXFMENJQRI-UHFFFAOYSA-N
MW349.29 g/mol
LogP2.45
Rot. Bonds8

About N-(3-bromopropyl)-N-propan-2-yl-2-pyridin-2-ylethanesulfonamide

N-(3-bromopropyl)-N-propan-2-yl-2-pyridin-2-ylethanesulfonamide (PubChem CID 80673058) has the molecular formula C13H21BrN2O2S and a molecular weight of 349.29 g/mol. Its IUPAC name is N-(3-bromopropyl)-N-propan-2-yl-2-pyridin-2-ylethanesulfonamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-N-propan-2-yl-2-pyridin-2-ylethanesulfonamide
PubChem CID80673058
Molecular FormulaC13H21BrN2O2S
Molecular Weight349.29 g/mol
Exact Mass348.05
IUPAC NameN-(3-bromopropyl)-N-propan-2-yl-2-pyridin-2-ylethanesulfonamide
SMILESCC(C)N(CCCBr)S(=O)(=O)CCc1ccccn1
InChIInChI=1S/C13H21BrN2O2S/c1-12(2)16(10-5-8-14)19(17,18)11-7-13-6-3-4-9-15-13/h3-4,6,9,12H,5,7-8,10-11H2,1-2H3
InChIKeyRAMPBXFMENJQRI-UHFFFAOYSA-N
XLogP2.45
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-N-pentan-3-yl-2-pyridin-2-ylethanesulfonamide
CID 63400421
N-(3-hydroxybutyl)-N-methyl-2-pyridin-2-ylethanesulfonamide
CID 115756308
ethane;N-methyl-N-(2-pyridin-2-ylethyl)propan-2-amine
CID 142585406
N-(2-bromoethyl)-2-pyridin-2-yl-N-(2,2,2-trifluoroethyl)ethanesulfonamide
CID 107492929
N-propan-2-yl-2-pyridin-2-yl-N-(pyrrolidin-2-ylmethyl)ethanesulfonamide
CID 106607621
N-(2-aminoethyl)-N-methyl-2-pyridin-2-ylethanesulfonamide
CID 61349685
methyl 4-[propan-2-yl(pyridin-2-ylmethyl)sulfamoyl]butanoate
CID 61460671
N-(2-bromo-4-methylpentyl)-2-pyridin-2-ylethanesulfonamide
CID 107158232
N-[(3-bromophenyl)methyl]-N-methyl-2-pyridin-2-ylethanesulfonamide
CID 61067284
N-(1-bromobutan-2-yl)-2-pyridin-2-ylethanesulfonamide
CID 114298456
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-pyridin-2-ylethanesulfonamide
CID 114011018
N-propan-2-yl-N-(2-pyridin-2-ylethoxy)propan-2-amine
CID 19697050

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-N-propan-2-yl-2-pyridin-2-ylethanesulfonamide?
The IUPAC name of N-(3-bromopropyl)-N-propan-2-yl-2-pyridin-2-ylethanesulfonamide (CID 80673058) is N-(3-bromopropyl)-N-propan-2-yl-2-pyridin-2-ylethanesulfonamide.
What is the SMILES notation for N-(3-bromopropyl)-N-propan-2-yl-2-pyridin-2-ylethanesulfonamide?
The canonical SMILES for N-(3-bromopropyl)-N-propan-2-yl-2-pyridin-2-ylethanesulfonamide is CC(C)N(CCCBr)S(=O)(=O)CCc1ccccn1.
What is the InChIKey of N-(3-bromopropyl)-N-propan-2-yl-2-pyridin-2-ylethanesulfonamide?
The InChIKey is RAMPBXFMENJQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2S/c1-12(2)16(10-5-8-14)19(17,18)11-7-13-6-3-4-9-15-13/h3-4,6,9,12H,5,7-8,10-11H2,1-2H3.
What are the key properties of N-(3-bromopropyl)-N-propan-2-yl-2-pyridin-2-ylethanesulfonamide?
N-(3-bromopropyl)-N-propan-2-yl-2-pyridin-2-ylethanesulfonamide has a molecular weight of 349.29 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-N-propan-2-yl-2-pyridin-2-ylethanesulfonamide is sourced from PubChem (CID 80673058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).