N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfonamide

C20H29BrN2O3S — CID 170638487

IUPACN-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(Cc2ccccc2)C[C@H]1COC1CC=C(Br)CC1
InChIInChI=1S/C20H29BrN2O3S/c1-27(24,25)22-20-11-12-23(13-16-5-3-2-4-6-16)14-17(20)15-26-19-9-7-18(21)8-10-19/h2-7,17,19-20,22H,8-15H2,1H3/t17-,19?,20-/m0/s1
InChIKeyWCMAXTRCDJPCOM-SPFPWHRZSA-N
MW457.43 g/mol
LogP3.27
Rot. Bonds7

About N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfonamide

N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfonamide (PubChem CID 170638487) has the molecular formula C20H29BrN2O3S and a molecular weight of 457.43 g/mol. Its IUPAC name is N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfonamide
PubChem CID170638487
Molecular FormulaC20H29BrN2O3S
Molecular Weight457.43 g/mol
Exact Mass456.11
IUPAC NameN-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(Cc2ccccc2)C[C@H]1COC1CC=C(Br)CC1
InChIInChI=1S/C20H29BrN2O3S/c1-27(24,25)22-20-11-12-23(13-16-5-3-2-4-6-16)14-17(20)15-26-19-9-7-18(21)8-10-19/h2-7,17,19-20,22H,8-15H2,1H3/t17-,19?,20-/m0/s1
InChIKeyWCMAXTRCDJPCOM-SPFPWHRZSA-N
XLogP3.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfonamide (CID 170638487) is N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCN(Cc2ccccc2)C[C@H]1COC1CC=C(Br)CC1.
What is the InChIKey of N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfonamide?
The InChIKey is WCMAXTRCDJPCOM-SPFPWHRZSA-N. The full InChI is InChI=1S/C20H29BrN2O3S/c1-27(24,25)22-20-11-12-23(13-16-5-3-2-4-6-16)14-17(20)15-26-19-9-7-18(21)8-10-19/h2-7,17,19-20,22H,8-15H2,1H3/t17-,19?,20-/m0/s1.
What are the key properties of N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfonamide?
N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfonamide has a molecular weight of 457.43 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 170638487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).