N-[(2R,3S)-2-[[(4S)-4-(4-fluorophenyl)hexoxy]methyl]piperidin-3-yl]methanesulfonamide

C19H31FN2O3S — CID 153483526

IUPACN-[(2R,3S)-2-[[(4S)-4-(4-fluorophenyl)hexoxy]methyl]piperidin-3-yl]methanesulfonamide
SMILESCCC(CCCOC[C@@H]1NCCC[C@@H]1NS(C)(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C19H31FN2O3S/c1-3-15(16-8-10-17(20)11-9-16)6-5-13-25-14-19-18(7-4-12-21-19)22-26(2,23)24/h8-11,15,18-19,21-22H,3-7,12-14H2,1-2H3/t15?,18-,19-/m0/s1
InChIKeyKSGTWFKPEOZBKK-IROOXBOJSA-N
MW386.53 g/mol
LogP2.79
Rot. Bonds10

About N-[(2R,3S)-2-[[(4S)-4-(4-fluorophenyl)hexoxy]methyl]piperidin-3-yl]methanesulfonamide

N-[(2R,3S)-2-[[(4S)-4-(4-fluorophenyl)hexoxy]methyl]piperidin-3-yl]methanesulfonamide (PubChem CID 153483526) has the molecular formula C19H31FN2O3S and a molecular weight of 386.53 g/mol. Its IUPAC name is N-[(2R,3S)-2-[[(4S)-4-(4-fluorophenyl)hexoxy]methyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-[[(4S)-4-(4-fluorophenyl)hexoxy]methyl]piperidin-3-yl]methanesulfonamide
PubChem CID153483526
Molecular FormulaC19H31FN2O3S
Molecular Weight386.53 g/mol
Exact Mass386.20
IUPAC NameN-[(2R,3S)-2-[[(4S)-4-(4-fluorophenyl)hexoxy]methyl]piperidin-3-yl]methanesulfonamide
SMILESCCC(CCCOC[C@@H]1NCCC[C@@H]1NS(C)(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C19H31FN2O3S/c1-3-15(16-8-10-17(20)11-9-16)6-5-13-25-14-19-18(7-4-12-21-19)22-26(2,23)24/h8-11,15,18-19,21-22H,3-7,12-14H2,1-2H3/t15?,18-,19-/m0/s1
InChIKeyKSGTWFKPEOZBKK-IROOXBOJSA-N
XLogP2.79
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-[[(4S)-4-(4-fluorophenyl)hexoxy]methyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-2-[[(4S)-4-(4-fluorophenyl)hexoxy]methyl]piperidin-3-yl]methanesulfonamide (CID 153483526) is N-[(2R,3S)-2-[[(4S)-4-(4-fluorophenyl)hexoxy]methyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-2-[[(4S)-4-(4-fluorophenyl)hexoxy]methyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-2-[[(4S)-4-(4-fluorophenyl)hexoxy]methyl]piperidin-3-yl]methanesulfonamide is CCC(CCCOC[C@@H]1NCCC[C@@H]1NS(C)(=O)=O)c1ccc(F)cc1.
What is the InChIKey of N-[(2R,3S)-2-[[(4S)-4-(4-fluorophenyl)hexoxy]methyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is KSGTWFKPEOZBKK-IROOXBOJSA-N. The full InChI is InChI=1S/C19H31FN2O3S/c1-3-15(16-8-10-17(20)11-9-16)6-5-13-25-14-19-18(7-4-12-21-19)22-26(2,23)24/h8-11,15,18-19,21-22H,3-7,12-14H2,1-2H3/t15?,18-,19-/m0/s1.
What are the key properties of N-[(2R,3S)-2-[[(4S)-4-(4-fluorophenyl)hexoxy]methyl]piperidin-3-yl]methanesulfonamide?
N-[(2R,3S)-2-[[(4S)-4-(4-fluorophenyl)hexoxy]methyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 386.53 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-[[(4S)-4-(4-fluorophenyl)hexoxy]methyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 153483526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).