N-(2-bromo-4-chlorophenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide

C13H19BrClN3O2S — CID 106073482

IUPACN-(2-bromo-4-chlorophenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide
SMILESCNCC1CCCN(S(=O)(=O)Nc2ccc(Cl)cc2Br)C1
InChIInChI=1S/C13H19BrClN3O2S/c1-16-8-10-3-2-6-18(9-10)21(19,20)17-13-5-4-11(15)7-12(13)14/h4-5,7,10,16-17H,2-3,6,8-9H2,1H3
InChIKeyMRPIRRDULZCIKY-UHFFFAOYSA-N
MW396.74 g/mol
LogP2.69
Rot. Bonds5

About N-(2-bromo-4-chlorophenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide

N-(2-bromo-4-chlorophenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide (PubChem CID 106073482) has the molecular formula C13H19BrClN3O2S and a molecular weight of 396.74 g/mol. Its IUPAC name is N-(2-bromo-4-chlorophenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-4-chlorophenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide
PubChem CID106073482
Molecular FormulaC13H19BrClN3O2S
Molecular Weight396.74 g/mol
Exact Mass395.01
IUPAC NameN-(2-bromo-4-chlorophenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide
SMILESCNCC1CCCN(S(=O)(=O)Nc2ccc(Cl)cc2Br)C1
InChIInChI=1S/C13H19BrClN3O2S/c1-16-8-10-3-2-6-18(9-10)21(19,20)17-13-5-4-11(15)7-12(13)14/h4-5,7,10,16-17H,2-3,6,8-9H2,1H3
InChIKeyMRPIRRDULZCIKY-UHFFFAOYSA-N
XLogP2.69
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.74
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bromophenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide
CID 106061253
N-(2-chloro-5-methylphenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide
CID 106087624
N-(3-bromo-2-methylphenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide
CID 106088172
1-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61206042
N-[(4-chlorophenyl)methyl]-3-(methylaminomethyl)piperidine-1-sulfonamide
CID 106023332
1-[1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961191
1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961329
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61204741
1-[1-(2-bromo-6-chlorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 120999029
1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 119961448
1-[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 55168097
1-[1-(2-bromophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61203801

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-chlorophenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide?
The IUPAC name of N-(2-bromo-4-chlorophenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide (CID 106073482) is N-(2-bromo-4-chlorophenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide.
What is the SMILES notation for N-(2-bromo-4-chlorophenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide?
The canonical SMILES for N-(2-bromo-4-chlorophenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide is CNCC1CCCN(S(=O)(=O)Nc2ccc(Cl)cc2Br)C1.
What is the InChIKey of N-(2-bromo-4-chlorophenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide?
The InChIKey is MRPIRRDULZCIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClN3O2S/c1-16-8-10-3-2-6-18(9-10)21(19,20)17-13-5-4-11(15)7-12(13)14/h4-5,7,10,16-17H,2-3,6,8-9H2,1H3.
What are the key properties of N-(2-bromo-4-chlorophenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide?
N-(2-bromo-4-chlorophenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide has a molecular weight of 396.74 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-chlorophenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide is sourced from PubChem (CID 106073482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).