2-bromo-5-(methylaminomethyl)-N-(1-methylpiperidin-4-yl)benzenesulfonamide

C14H22BrN3O2S — CID 106025360

IUPAC2-bromo-5-(methylaminomethyl)-N-(1-methylpiperidin-4-yl)benzenesulfonamide
SMILESCNCc1ccc(Br)c(S(=O)(=O)NC2CCN(C)CC2)c1
InChIInChI=1S/C14H22BrN3O2S/c1-16-10-11-3-4-13(15)14(9-11)21(19,20)17-12-5-7-18(2)8-6-12/h3-4,9,12,16-17H,5-8,10H2,1-2H3
InChIKeyVKHMZFMSDAUEMW-UHFFFAOYSA-N
MW376.32 g/mol
LogP1.54
Rot. Bonds5

About 2-bromo-5-(methylaminomethyl)-N-(1-methylpiperidin-4-yl)benzenesulfonamide

2-bromo-5-(methylaminomethyl)-N-(1-methylpiperidin-4-yl)benzenesulfonamide (PubChem CID 106025360) has the molecular formula C14H22BrN3O2S and a molecular weight of 376.32 g/mol. Its IUPAC name is 2-bromo-5-(methylaminomethyl)-N-(1-methylpiperidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-5-(methylaminomethyl)-N-(1-methylpiperidin-4-yl)benzenesulfonamide
PubChem CID106025360
Molecular FormulaC14H22BrN3O2S
Molecular Weight376.32 g/mol
Exact Mass375.06
IUPAC Name2-bromo-5-(methylaminomethyl)-N-(1-methylpiperidin-4-yl)benzenesulfonamide
SMILESCNCc1ccc(Br)c(S(=O)(=O)NC2CCN(C)CC2)c1
InChIInChI=1S/C14H22BrN3O2S/c1-16-10-11-3-4-13(15)14(9-11)21(19,20)17-12-5-7-18(2)8-6-12/h3-4,9,12,16-17H,5-8,10H2,1-2H3
InChIKeyVKHMZFMSDAUEMW-UHFFFAOYSA-N
XLogP1.54
TPSA61.44 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 ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-(methylaminomethyl)-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 106025266
2,5-dibromo-N-(1-propylpiperidin-4-yl)benzenesulfonamide
CID 60664808
5-(aminomethyl)-2-chloro-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 106025172
2-bromo-5-(methylaminomethyl)-N-(1-methylcyclopropyl)benzenesulfonamide
CID 113486176
2-chloro-5-(methylaminomethyl)-N-(thian-4-yl)benzenesulfonamide
CID 106084371
5-(aminomethyl)-2-bromo-N-(4-ethylcyclohexyl)benzenesulfonamide
CID 106053096
2-bromo-5-(methylaminomethyl)-N-(thian-2-ylmethyl)benzenesulfonamide
CID 106072208
5-(aminomethyl)-2,3-dimethyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 106025455
2-bromo-5-(methylaminomethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 106089115
2-bromo-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 106063664
2-bromo-5-(ethylaminomethyl)-N-(thian-3-yl)benzenesulfonamide
CID 106081365
4-(methylaminomethyl)-N-(1-methylpyrrolidin-3-yl)thiophene-2-sulfonamide
CID 114140871

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(methylaminomethyl)-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
The IUPAC name of 2-bromo-5-(methylaminomethyl)-N-(1-methylpiperidin-4-yl)benzenesulfonamide (CID 106025360) is 2-bromo-5-(methylaminomethyl)-N-(1-methylpiperidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-5-(methylaminomethyl)-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
The canonical SMILES for 2-bromo-5-(methylaminomethyl)-N-(1-methylpiperidin-4-yl)benzenesulfonamide is CNCc1ccc(Br)c(S(=O)(=O)NC2CCN(C)CC2)c1.
What is the InChIKey of 2-bromo-5-(methylaminomethyl)-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
The InChIKey is VKHMZFMSDAUEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2S/c1-16-10-11-3-4-13(15)14(9-11)21(19,20)17-12-5-7-18(2)8-6-12/h3-4,9,12,16-17H,5-8,10H2,1-2H3.
What are the key properties of 2-bromo-5-(methylaminomethyl)-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
2-bromo-5-(methylaminomethyl)-N-(1-methylpiperidin-4-yl)benzenesulfonamide has a molecular weight of 376.32 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(methylaminomethyl)-N-(1-methylpiperidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 106025360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).