N-[2-[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-2-yl]ethyl]methanesulfonamide

C17H27BrN2O4S — CID 112840806

IUPACN-[2-[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-2-yl]ethyl]methanesulfonamide
SMILESCOc1cc(Br)c(CN2CCCCC2CCNS(C)(=O)=O)cc1OC
InChIInChI=1S/C17H27BrN2O4S/c1-23-16-10-13(15(18)11-17(16)24-2)12-20-9-5-4-6-14(20)7-8-19-25(3,21)22/h10-11,14,19H,4-9,12H2,1-3H3
InChIKeyCWRZKCOMKJFUBA-UHFFFAOYSA-N
MW435.38 g/mol
LogP2.76
Rot. Bonds8

About N-[2-[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-2-yl]ethyl]methanesulfonamide

N-[2-[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-2-yl]ethyl]methanesulfonamide (PubChem CID 112840806) has the molecular formula C17H27BrN2O4S and a molecular weight of 435.38 g/mol. Its IUPAC name is N-[2-[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-2-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-2-yl]ethyl]methanesulfonamide
PubChem CID112840806
Molecular FormulaC17H27BrN2O4S
Molecular Weight435.38 g/mol
Exact Mass434.09
IUPAC NameN-[2-[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-2-yl]ethyl]methanesulfonamide
SMILESCOc1cc(Br)c(CN2CCCCC2CCNS(C)(=O)=O)cc1OC
InChIInChI=1S/C17H27BrN2O4S/c1-23-16-10-13(15(18)11-17(16)24-2)12-20-9-5-4-6-14(20)7-8-19-25(3,21)22/h10-11,14,19H,4-9,12H2,1-3H3
InChIKeyCWRZKCOMKJFUBA-UHFFFAOYSA-N
XLogP2.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidin-2-yl]-N-methylmethanamine
CID 63249976
N-[2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-2-yl]ethyl]methanesulfonamide
CID 71989111
N-[2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-2-yl]ethyl]methanesulfonamide
CID 78899671
methyl 5-[[2-[2-(methanesulfonamido)ethyl]piperidin-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 78899376
[(2R)-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-2-yl]methanol
CID 99960060
2-[1-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperidin-2-yl]ethanol
CID 44827876
3-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 62467283
N-[2-[1-[2-(2-methoxyphenyl)acetyl]piperidin-2-yl]ethyl]methanesulfonamide
CID 87009533
N-[2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-2-yl]ethyl]methanesulfonamide
CID 47280772
[(2R)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-2-yl]methanol
CID 62734794
1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-2-carbaldehyde
CID 62654782
2-[(2R)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperidin-2-yl]-N,N-dimethylethanamine
CID 95873253

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-2-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-2-yl]ethyl]methanesulfonamide (CID 112840806) is N-[2-[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-2-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-2-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-2-yl]ethyl]methanesulfonamide is COc1cc(Br)c(CN2CCCCC2CCNS(C)(=O)=O)cc1OC.
What is the InChIKey of N-[2-[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-2-yl]ethyl]methanesulfonamide?
The InChIKey is CWRZKCOMKJFUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O4S/c1-23-16-10-13(15(18)11-17(16)24-2)12-20-9-5-4-6-14(20)7-8-19-25(3,21)22/h10-11,14,19H,4-9,12H2,1-3H3.
What are the key properties of N-[2-[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-2-yl]ethyl]methanesulfonamide?
N-[2-[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-2-yl]ethyl]methanesulfonamide has a molecular weight of 435.38 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-2-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 112840806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).