N-(4-bromo-3-methoxyphenyl)-2-piperazin-1-ylethanesulfonamide

C13H20BrN3O3S — CID 82860883

IUPACN-(4-bromo-3-methoxyphenyl)-2-piperazin-1-ylethanesulfonamide
SMILESCOc1cc(NS(=O)(=O)CCN2CCNCC2)ccc1Br
InChIInChI=1S/C13H20BrN3O3S/c1-20-13-10-11(2-3-12(13)14)16-21(18,19)9-8-17-6-4-15-5-7-17/h2-3,10,15-16H,4-9H2,1H3
InChIKeyKAZBREYQTXBNLG-UHFFFAOYSA-N
MW378.29 g/mol
LogP1.10
Rot. Bonds6

About N-(4-bromo-3-methoxyphenyl)-2-piperazin-1-ylethanesulfonamide

N-(4-bromo-3-methoxyphenyl)-2-piperazin-1-ylethanesulfonamide (PubChem CID 82860883) has the molecular formula C13H20BrN3O3S and a molecular weight of 378.29 g/mol. Its IUPAC name is N-(4-bromo-3-methoxyphenyl)-2-piperazin-1-ylethanesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3-methoxyphenyl)-2-piperazin-1-ylethanesulfonamide
PubChem CID82860883
Molecular FormulaC13H20BrN3O3S
Molecular Weight378.29 g/mol
Exact Mass377.04
IUPAC NameN-(4-bromo-3-methoxyphenyl)-2-piperazin-1-ylethanesulfonamide
SMILESCOc1cc(NS(=O)(=O)CCN2CCNCC2)ccc1Br
InChIInChI=1S/C13H20BrN3O3S/c1-20-13-10-11(2-3-12(13)14)16-21(18,19)9-8-17-6-4-15-5-7-17/h2-3,10,15-16H,4-9H2,1H3
InChIKeyKAZBREYQTXBNLG-UHFFFAOYSA-N
XLogP1.10
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-bromo-2-methylphenyl)-2-piperazin-1-ylethanesulfonamide
CID 107626682
N-(4-bromo-3-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 82868382
N-(4-bromo-3-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106076643
N-(4-bromo-3-methoxyphenyl)-3-chloro-2-methylpropane-1-sulfonamide
CID 82861104
N-(3-fluoro-4-methoxyphenyl)-2-piperidin-4-ylethanesulfonamide
CID 60892692
2-bromo-5-methoxy-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966429
N-(4-amino-3-methoxyphenyl)propane-1-sulfonamide
CID 43604998
1-[2-(3-methoxyphenyl)sulfonylethyl]piperazine
CID 98035714
2-bromo-5-methoxy-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966428
2-bromo-5-methoxy-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994618
2-bromo-5-methoxy-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119390862
4-bromo-2-methoxy-N-(3-piperazin-1-ylpropyl)benzamide
CID 81464328

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methoxyphenyl)-2-piperazin-1-ylethanesulfonamide?
The IUPAC name of N-(4-bromo-3-methoxyphenyl)-2-piperazin-1-ylethanesulfonamide (CID 82860883) is N-(4-bromo-3-methoxyphenyl)-2-piperazin-1-ylethanesulfonamide.
What is the SMILES notation for N-(4-bromo-3-methoxyphenyl)-2-piperazin-1-ylethanesulfonamide?
The canonical SMILES for N-(4-bromo-3-methoxyphenyl)-2-piperazin-1-ylethanesulfonamide is COc1cc(NS(=O)(=O)CCN2CCNCC2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methoxyphenyl)-2-piperazin-1-ylethanesulfonamide?
The InChIKey is KAZBREYQTXBNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O3S/c1-20-13-10-11(2-3-12(13)14)16-21(18,19)9-8-17-6-4-15-5-7-17/h2-3,10,15-16H,4-9H2,1H3.
What are the key properties of N-(4-bromo-3-methoxyphenyl)-2-piperazin-1-ylethanesulfonamide?
N-(4-bromo-3-methoxyphenyl)-2-piperazin-1-ylethanesulfonamide has a molecular weight of 378.29 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methoxyphenyl)-2-piperazin-1-ylethanesulfonamide is sourced from PubChem (CID 82860883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).