N-[(2R,3S)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]-1-(2-hydroxyacetyl)piperidin-3-yl]methanesulfonamide

C20H30FN3O5S — CID 130310275

IUPACN-[(2R,3S)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]-1-(2-hydroxyacetyl)piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)CO)[C@H]1COC1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H30FN3O5S/c1-30(27,28)22-17-6-4-10-24(20(26)13-25)19(17)14-29-15-8-11-23(12-9-15)18-7-3-2-5-16(18)21/h2-3,5,7,15,17,19,22,25H,4,6,8-14H2,1H3/t17-,19-/m0/s1
InChIKeyYSIYBTJDMHABEA-HKUYNNGSSA-N
MW443.54 g/mol
LogP0.71
Rot. Bonds7

About N-[(2R,3S)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]-1-(2-hydroxyacetyl)piperidin-3-yl]methanesulfonamide

N-[(2R,3S)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]-1-(2-hydroxyacetyl)piperidin-3-yl]methanesulfonamide (PubChem CID 130310275) has the molecular formula C20H30FN3O5S and a molecular weight of 443.54 g/mol. Its IUPAC name is N-[(2R,3S)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]-1-(2-hydroxyacetyl)piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]-1-(2-hydroxyacetyl)piperidin-3-yl]methanesulfonamide
PubChem CID130310275
Molecular FormulaC20H30FN3O5S
Molecular Weight443.54 g/mol
Exact Mass443.19
IUPAC NameN-[(2R,3S)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]-1-(2-hydroxyacetyl)piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)CO)[C@H]1COC1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H30FN3O5S/c1-30(27,28)22-17-6-4-10-24(20(26)13-25)19(17)14-29-15-8-11-23(12-9-15)18-7-3-2-5-16(18)21/h2-3,5,7,15,17,19,22,25H,4,6,8-14H2,1H3/t17-,19-/m0/s1
InChIKeyYSIYBTJDMHABEA-HKUYNNGSSA-N
XLogP0.71
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 130310270
N-[(2R,3S)-1-acetyl-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 130310293
(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid
CID 146472089
N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 130310310
N-[(2R,3S)-1-butanoyl-2-[[4-(2,4-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 148985996
methyl (2S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 175456724
N-[(2R,3S)-1-butanoyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 147487381
[(2R,3S)-3-amino-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-1-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone
CID 166854371
N-[1-(cyclohexanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 146472018
N-[(2S,3R)-1-acetyl-2-[(3-phenylcyclobutyl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 137440626
N-[(2R,3S)-1-(2-hydroxypropanoyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 146472024
N-ethyl-2-[[4-(2-fluorophenyl)cyclohex-3-en-1-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxamide
CID 178110074

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]-1-(2-hydroxyacetyl)piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]-1-(2-hydroxyacetyl)piperidin-3-yl]methanesulfonamide (CID 130310275) is N-[(2R,3S)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]-1-(2-hydroxyacetyl)piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]-1-(2-hydroxyacetyl)piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]-1-(2-hydroxyacetyl)piperidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCCN(C(=O)CO)[C@H]1COC1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-[(2R,3S)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]-1-(2-hydroxyacetyl)piperidin-3-yl]methanesulfonamide?
The InChIKey is YSIYBTJDMHABEA-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H30FN3O5S/c1-30(27,28)22-17-6-4-10-24(20(26)13-25)19(17)14-29-15-8-11-23(12-9-15)18-7-3-2-5-16(18)21/h2-3,5,7,15,17,19,22,25H,4,6,8-14H2,1H3/t17-,19-/m0/s1.
What are the key properties of N-[(2R,3S)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]-1-(2-hydroxyacetyl)piperidin-3-yl]methanesulfonamide?
N-[(2R,3S)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]-1-(2-hydroxyacetyl)piperidin-3-yl]methanesulfonamide has a molecular weight of 443.54 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]-1-(2-hydroxyacetyl)piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 130310275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).