4-amino-3-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide

C14H22BrN3O2S — CID 114514910

IUPAC4-amino-3-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide
SMILESCN1CCC(CCNS(=O)(=O)c2ccc(N)c(Br)c2)CC1
InChIInChI=1S/C14H22BrN3O2S/c1-18-8-5-11(6-9-18)4-7-17-21(19,20)12-2-3-14(16)13(15)10-12/h2-3,10-11,17H,4-9,16H2,1H3
InChIKeyOKNPURQGWNPULQ-UHFFFAOYSA-N
MW376.32 g/mol
LogP2.04
Rot. Bonds5

About 4-amino-3-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide

4-amino-3-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide (PubChem CID 114514910) has the molecular formula C14H22BrN3O2S and a molecular weight of 376.32 g/mol. Its IUPAC name is 4-amino-3-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide
PubChem CID114514910
Molecular FormulaC14H22BrN3O2S
Molecular Weight376.32 g/mol
Exact Mass375.06
IUPAC Name4-amino-3-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide
SMILESCN1CCC(CCNS(=O)(=O)c2ccc(N)c(Br)c2)CC1
InChIInChI=1S/C14H22BrN3O2S/c1-18-8-5-11(6-9-18)4-7-17-21(19,20)12-2-3-14(16)13(15)10-12/h2-3,10-11,17H,4-9,16H2,1H3
InChIKeyOKNPURQGWNPULQ-UHFFFAOYSA-N
XLogP2.04
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1-methylpiperidin-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 56921270
3-amino-4-bromo-N-(2-cyclopentylethyl)benzenesulfonamide
CID 115328855
4-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitrobenzenesulfonamide
CID 99586238
5-(aminomethyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]furan-2-sulfonamide
CID 114516893
4-amino-2-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide
CID 114514907
4-amino-N-(2-cyclohexylethyl)-3-fluorobenzenesulfonamide
CID 82843865
4-amino-3-bromo-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106333201
5-(aminomethyl)-2-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-3-sulfonamide
CID 106082684
2,5-dichloro-N-[2-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide
CID 50875284
4-amino-N-(2-cyclopentylethyl)-3-nitrobenzenesulfonamide
CID 60920840
3-amino-4-methoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 60857223
5-(methylaminomethyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrole-3-sulfonamide
CID 106082645

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-amino-3-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide (CID 114514910) is 4-amino-3-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-3-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-amino-3-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide is CN1CCC(CCNS(=O)(=O)c2ccc(N)c(Br)c2)CC1.
What is the InChIKey of 4-amino-3-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide?
The InChIKey is OKNPURQGWNPULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2S/c1-18-8-5-11(6-9-18)4-7-17-21(19,20)12-2-3-14(16)13(15)10-12/h2-3,10-11,17H,4-9,16H2,1H3.
What are the key properties of 4-amino-3-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide?
4-amino-3-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide has a molecular weight of 376.32 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 114514910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).