N-[(2R,3S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide

C21H37N3O5S — CID 140802370

IUPACN-[(2R,3S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCC(C)C1CCC(OC[C@H]2[C@@H](NS(C)(=O)=O)CCCN2C(=O)[C@@H]2CCC(=O)N2)CC1
InChIInChI=1S/C21H37N3O5S/c1-14(2)15-6-8-16(9-7-15)29-13-19-17(23-30(3,27)28)5-4-12-24(19)21(26)18-10-11-20(25)22-18/h14-19,23H,4-13H2,1-3H3,(H,22,25)/t15?,16?,17-,18-,19-/m0/s1
InChIKeyYPUWKYUYDPXALK-LKIAZTKLSA-N
MW443.61 g/mol
LogP1.41
Rot. Bonds7

About N-[(2R,3S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide

N-[(2R,3S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide (PubChem CID 140802370) has the molecular formula C21H37N3O5S and a molecular weight of 443.61 g/mol. Its IUPAC name is N-[(2R,3S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
PubChem CID140802370
Molecular FormulaC21H37N3O5S
Molecular Weight443.61 g/mol
Exact Mass443.25
IUPAC NameN-[(2R,3S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCC(C)C1CCC(OC[C@H]2[C@@H](NS(C)(=O)=O)CCCN2C(=O)[C@@H]2CCC(=O)N2)CC1
InChIInChI=1S/C21H37N3O5S/c1-14(2)15-6-8-16(9-7-15)29-13-19-17(23-30(3,27)28)5-4-12-24(19)21(26)18-10-11-20(25)22-18/h14-19,23H,4-13H2,1-3H3,(H,22,25)/t15?,16?,17-,18-,19-/m0/s1
InChIKeyYPUWKYUYDPXALK-LKIAZTKLSA-N
XLogP1.41
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2R,3S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide with MolForge

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Related Compounds

N-[1-(oxetane-3-carbonyl)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 130310402
(2R,3S)-N-cyclopropyl-3-(methanesulfonamido)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidine-1-carboxamide
CID 130310170
methyl (2S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 175456724
N-[(2R,3S)-1-(2-hydroxypropanoyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 146472024
(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid
CID 146472089
N-[(2S,3R)-1-(oxetane-3-carbonyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 146472007
N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 130310310
methyl (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 130310270
methyl (2R,3S)-3-(methanesulfonamido)-2-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
CID 130310231
N-[1-(cyclohexanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 146472018
1-[(2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 166854054
N-[(2R,3S)-1-acetyl-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 130310293

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide (CID 140802370) is N-[(2R,3S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide is CC(C)C1CCC(OC[C@H]2[C@@H](NS(C)(=O)=O)CCCN2C(=O)[C@@H]2CCC(=O)N2)CC1.
What is the InChIKey of N-[(2R,3S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is YPUWKYUYDPXALK-LKIAZTKLSA-N. The full InChI is InChI=1S/C21H37N3O5S/c1-14(2)15-6-8-16(9-7-15)29-13-19-17(23-30(3,27)28)5-4-12-24(19)21(26)18-10-11-20(25)22-18/h14-19,23H,4-13H2,1-3H3,(H,22,25)/t15?,16?,17-,18-,19-/m0/s1.
What are the key properties of N-[(2R,3S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide?
N-[(2R,3S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 443.61 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 140802370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).