3-bromo-2-methyl-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide

C14H21BrN2O2S — CID 120720177

IUPAC3-bromo-2-methyl-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide
SMILESCc1c(Br)cccc1S(=O)(=O)NCC1(C)CCNCC1
InChIInChI=1S/C14H21BrN2O2S/c1-11-12(15)4-3-5-13(11)20(18,19)17-10-14(2)6-8-16-9-7-14/h3-5,16-17H,6-10H2,1-2H3
InChIKeyZZEPIDUGUWTPEJ-UHFFFAOYSA-N
MW361.31 g/mol
LogP2.43
Rot. Bonds4

About 3-bromo-2-methyl-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide

3-bromo-2-methyl-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide (PubChem CID 120720177) has the molecular formula C14H21BrN2O2S and a molecular weight of 361.31 g/mol. Its IUPAC name is 3-bromo-2-methyl-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-2-methyl-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide
PubChem CID120720177
Molecular FormulaC14H21BrN2O2S
Molecular Weight361.31 g/mol
Exact Mass360.05
IUPAC Name3-bromo-2-methyl-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide
SMILESCc1c(Br)cccc1S(=O)(=O)NCC1(C)CCNCC1
InChIInChI=1S/C14H21BrN2O2S/c1-11-12(15)4-3-5-13(11)20(18,19)17-10-14(2)6-8-16-9-7-14/h3-5,16-17H,6-10H2,1-2H3
InChIKeyZZEPIDUGUWTPEJ-UHFFFAOYSA-N
XLogP2.43
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-3-methyl-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 120720518
3-bromo-N-[(4-methylpiperidin-4-yl)methyl]thiophene-2-sulfonamide
CID 113400598
4-bromo-5-chloro-2-fluoro-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide;hydrochloride
CID 120720356
2-methyl-N-[(1-methylcyclopropyl)methyl]benzenesulfonamide
CID 103723870
2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylbenzenesulfonamide
CID 120896633
2,4,6-trimethyl-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide;hydrochloride
CID 120720191
N-[(4-methylpiperidin-4-yl)methyl]pyridine-3-sulfonamide;hydrochloride
CID 120720360
4-fluoro-N-[(4-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 120720257
3-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide
CID 134282662
3-bromo-2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716139
4-fluoro-3-methyl-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 120719852
2-fluoro-N-[(4-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120719849

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-bromo-2-methyl-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide (CID 120720177) is 3-bromo-2-methyl-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-2-methyl-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-2-methyl-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide is Cc1c(Br)cccc1S(=O)(=O)NCC1(C)CCNCC1.
What is the InChIKey of 3-bromo-2-methyl-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide?
The InChIKey is ZZEPIDUGUWTPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S/c1-11-12(15)4-3-5-13(11)20(18,19)17-10-14(2)6-8-16-9-7-14/h3-5,16-17H,6-10H2,1-2H3.
What are the key properties of 3-bromo-2-methyl-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide?
3-bromo-2-methyl-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide has a molecular weight of 361.31 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 120720177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).