N-(3-bromo-2-methylphenyl)-2-piperazin-1-ylethanesulfonamide

C13H20BrN3O2S — CID 107626682

IUPACN-(3-bromo-2-methylphenyl)-2-piperazin-1-ylethanesulfonamide
SMILESCc1c(Br)cccc1NS(=O)(=O)CCN1CCNCC1
InChIInChI=1S/C13H20BrN3O2S/c1-11-12(14)3-2-4-13(11)16-20(18,19)10-9-17-7-5-15-6-8-17/h2-4,15-16H,5-10H2,1H3
InChIKeyLTGQQUILVJXVFD-UHFFFAOYSA-N
MW362.29 g/mol
LogP1.40
Rot. Bonds5

About N-(3-bromo-2-methylphenyl)-2-piperazin-1-ylethanesulfonamide

N-(3-bromo-2-methylphenyl)-2-piperazin-1-ylethanesulfonamide (PubChem CID 107626682) has the molecular formula C13H20BrN3O2S and a molecular weight of 362.29 g/mol. Its IUPAC name is N-(3-bromo-2-methylphenyl)-2-piperazin-1-ylethanesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-2-methylphenyl)-2-piperazin-1-ylethanesulfonamide
PubChem CID107626682
Molecular FormulaC13H20BrN3O2S
Molecular Weight362.29 g/mol
Exact Mass361.05
IUPAC NameN-(3-bromo-2-methylphenyl)-2-piperazin-1-ylethanesulfonamide
SMILESCc1c(Br)cccc1NS(=O)(=O)CCN1CCNCC1
InChIInChI=1S/C13H20BrN3O2S/c1-11-12(14)3-2-4-13(11)16-20(18,19)10-9-17-7-5-15-6-8-17/h2-4,15-16H,5-10H2,1H3
InChIKeyLTGQQUILVJXVFD-UHFFFAOYSA-N
XLogP1.40
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromo-3-methoxyphenyl)-2-piperazin-1-ylethanesulfonamide
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N-[2-(2-methylphenyl)ethyl]-2-piperazin-1-ylethanesulfonamide
CID 79756190
3-bromo-2-methyl-N-(2-methylpropylsulfamoyl)aniline
CID 107640767
3-bromo-2-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 120999791
2-piperazin-1-ylethanesulfonamide
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7-bromo-3-methyl-2-(2-piperazin-1-ylethyl)-1H-indole
CID 82667842
N-[2-methyl-3-(propylsulfonylamino)phenyl]piperidine-4-carboxamide
CID 119301618
2-piperazin-1-ylethanesulfonamide;hydrochloride
CID 86611202
N-(3-piperazin-1-ylpropyl)-3-(propylsulfonylamino)benzamide;hydrochloride
CID 119393786
1-[(2-bromophenyl)methyl]-3-(2-piperazin-1-ylethyl)urea
CID 108897872
3-bromo-4-methyl-N-(2-piperazin-1-ylethyl)benzamide
CID 81471524
1-(2-aminoethyl)-N-(3-bromo-2-methylphenyl)pyrazole-4-sulfonamide
CID 106088124

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-methylphenyl)-2-piperazin-1-ylethanesulfonamide?
The IUPAC name of N-(3-bromo-2-methylphenyl)-2-piperazin-1-ylethanesulfonamide (CID 107626682) is N-(3-bromo-2-methylphenyl)-2-piperazin-1-ylethanesulfonamide.
What is the SMILES notation for N-(3-bromo-2-methylphenyl)-2-piperazin-1-ylethanesulfonamide?
The canonical SMILES for N-(3-bromo-2-methylphenyl)-2-piperazin-1-ylethanesulfonamide is Cc1c(Br)cccc1NS(=O)(=O)CCN1CCNCC1.
What is the InChIKey of N-(3-bromo-2-methylphenyl)-2-piperazin-1-ylethanesulfonamide?
The InChIKey is LTGQQUILVJXVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2S/c1-11-12(14)3-2-4-13(11)16-20(18,19)10-9-17-7-5-15-6-8-17/h2-4,15-16H,5-10H2,1H3.
What are the key properties of N-(3-bromo-2-methylphenyl)-2-piperazin-1-ylethanesulfonamide?
N-(3-bromo-2-methylphenyl)-2-piperazin-1-ylethanesulfonamide has a molecular weight of 362.29 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-methylphenyl)-2-piperazin-1-ylethanesulfonamide is sourced from PubChem (CID 107626682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).