2-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylbenzenesulfonamide

C15H23BrN2O2S — CID 107165035

IUPAC2-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2(C)CCN(C)CC2)c(Br)c1
InChIInChI=1S/C15H23BrN2O2S/c1-12-4-5-14(13(16)10-12)21(19,20)17-11-15(2)6-8-18(3)9-7-15/h4-5,10,17H,6-9,11H2,1-3H3
InChIKeyZAAARKIIGKNHOV-UHFFFAOYSA-N
MW375.33 g/mol
LogP2.77
Rot. Bonds4

About 2-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylbenzenesulfonamide

2-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 107165035) has the molecular formula C15H23BrN2O2S and a molecular weight of 375.33 g/mol. Its IUPAC name is 2-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID107165035
Molecular FormulaC15H23BrN2O2S
Molecular Weight375.33 g/mol
Exact Mass374.07
IUPAC Name2-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2(C)CCN(C)CC2)c(Br)c1
InChIInChI=1S/C15H23BrN2O2S/c1-12-4-5-14(13(16)10-12)21(19,20)17-11-15(2)6-8-18(3)9-7-15/h4-5,10,17H,6-9,11H2,1-3H3
InChIKeyZAAARKIIGKNHOV-UHFFFAOYSA-N
XLogP2.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-methylthiophene-3-sulfonamide
CID 107165046
2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-methylbenzenesulfonamide
CID 75431366
2-bromo-4-methyl-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 60731580
1-(2-bromo-4-methylphenyl)sulfonyl-4-ethyl-4-methylpiperidine
CID 62733884
2,4-dimethyl-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide
CID 110875704
2-bromo-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 60732446
2-bromo-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 60732174
2-bromo-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60824533
2-bromo-4-methyl-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide
CID 113248631
2-bromo-4-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102907709
1-(2-bromo-4-methylphenyl)sulfonyl-4,4-dimethylpiperidine
CID 62924342
2-bromo-N-(2,2-dimethylbutyl)-4-methylbenzenesulfonamide
CID 103463984

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylbenzenesulfonamide (CID 107165035) is 2-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2(C)CCN(C)CC2)c(Br)c1.
What is the InChIKey of 2-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is ZAAARKIIGKNHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2S/c1-12-4-5-14(13(16)10-12)21(19,20)17-11-15(2)6-8-18(3)9-7-15/h4-5,10,17H,6-9,11H2,1-3H3.
What are the key properties of 2-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylbenzenesulfonamide?
2-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 375.33 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 107165035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).