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

C21H31BrN2O3S — CID 170638615

IUPACN-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)methoxymethyl]piperidin-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(Cc2ccccc2)C[C@H]1COCC1CC=C(Br)CC1
InChIInChI=1S/C21H31BrN2O3S/c1-28(25,26)23-21-11-12-24(13-17-5-3-2-4-6-17)14-19(21)16-27-15-18-7-9-20(22)10-8-18/h2-6,9,18-19,21,23H,7-8,10-16H2,1H3/t18?,19-,21-/m0/s1
InChIKeyNFYPZXURVKHRHS-ZDZADGERSA-N
MW471.46 g/mol
LogP3.52
Rot. Bonds8

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

N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)methoxymethyl]piperidin-4-yl]methanesulfonamide (PubChem CID 170638615) has the molecular formula C21H31BrN2O3S and a molecular weight of 471.46 g/mol. Its IUPAC name is N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)methoxymethyl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)methoxymethyl]piperidin-4-yl]methanesulfonamide
PubChem CID170638615
Molecular FormulaC21H31BrN2O3S
Molecular Weight471.46 g/mol
Exact Mass470.12
IUPAC NameN-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)methoxymethyl]piperidin-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(Cc2ccccc2)C[C@H]1COCC1CC=C(Br)CC1
InChIInChI=1S/C21H31BrN2O3S/c1-28(25,26)23-21-11-12-24(13-17-5-3-2-4-6-17)14-19(21)16-27-15-18-7-9-20(22)10-8-18/h2-6,9,18-19,21,23H,7-8,10-16H2,1H3/t18?,19-,21-/m0/s1
InChIKeyNFYPZXURVKHRHS-ZDZADGERSA-N
XLogP3.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 53.52
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)methoxymethyl]piperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)methoxymethyl]piperidin-4-yl]methanesulfonamide (CID 170638615) is N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)methoxymethyl]piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)methoxymethyl]piperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)methoxymethyl]piperidin-4-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCN(Cc2ccccc2)C[C@H]1COCC1CC=C(Br)CC1.
What is the InChIKey of N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)methoxymethyl]piperidin-4-yl]methanesulfonamide?
The InChIKey is NFYPZXURVKHRHS-ZDZADGERSA-N. The full InChI is InChI=1S/C21H31BrN2O3S/c1-28(25,26)23-21-11-12-24(13-17-5-3-2-4-6-17)14-19(21)16-27-15-18-7-9-20(22)10-8-18/h2-6,9,18-19,21,23H,7-8,10-16H2,1H3/t18?,19-,21-/m0/s1.
What are the key properties of N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)methoxymethyl]piperidin-4-yl]methanesulfonamide?
N-[(3R,4S)-1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)methoxymethyl]piperidin-4-yl]methanesulfonamide has a molecular weight of 471.46 g/mol, XLogP of 3.52, 8 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)methoxymethyl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 170638615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).