N-[(2R,3S)-1-[6-(hydroxymethyl)-5-methyl-3-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide

C25H35N3O4S — CID 155780621

IUPACN-[(2R,3S)-1-[6-(hydroxymethyl)-5-methyl-3-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCc1cc(N2CC[C@H](NS(C)(=O)=O)[C@@H]2COC2CCC(c3ccccc3)CC2)cnc1CO
InChIInChI=1S/C25H35N3O4S/c1-18-14-21(15-26-24(18)16-29)28-13-12-23(27-33(2,30)31)25(28)17-32-22-10-8-20(9-11-22)19-6-4-3-5-7-19/h3-7,14-15,20,22-23,25,27,29H,8-13,16-17H2,1-2H3/t20?,22?,23-,25-/m0/s1
InChIKeyGXKZPPKOQDQDRB-NUXSIXSXSA-N
MW473.64 g/mol
LogP3.12
Rot. Bonds8

About N-[(2R,3S)-1-[6-(hydroxymethyl)-5-methyl-3-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide

N-[(2R,3S)-1-[6-(hydroxymethyl)-5-methyl-3-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 155780621) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is N-[(2R,3S)-1-[6-(hydroxymethyl)-5-methyl-3-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-[6-(hydroxymethyl)-5-methyl-3-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID155780621
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC NameN-[(2R,3S)-1-[6-(hydroxymethyl)-5-methyl-3-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCc1cc(N2CC[C@H](NS(C)(=O)=O)[C@@H]2COC2CCC(c3ccccc3)CC2)cnc1CO
InChIInChI=1S/C25H35N3O4S/c1-18-14-21(15-26-24(18)16-29)28-13-12-23(27-33(2,30)31)25(28)17-32-22-10-8-20(9-11-22)19-6-4-3-5-7-19/h3-7,14-15,20,22-23,25,27,29H,8-13,16-17H2,1-2H3/t20?,22?,23-,25-/m0/s1
InChIKeyGXKZPPKOQDQDRB-NUXSIXSXSA-N
XLogP3.12
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R,3S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 155780591
2-[(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 174208884
N-[(3S)-1-(1-methyl-1,2,4-triazol-3-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 166587250
N-[(2R,3S)-1-[4-(dimethylamino)-2-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 157186853
N-[(2R,3S)-1-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 154681368
3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 172784142
N-[(2R,3S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 159021579
N-[(3S)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 166587272
methyl (2S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 175456724
(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid
CID 146472089
N-[(2R,3S)-1-(3,5-difluoro-4-oxo-1H-pyridin-2-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 155780586
(2R,3S)-N-cyclopropyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxamide
CID 154681390

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-[6-(hydroxymethyl)-5-methyl-3-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-1-[6-(hydroxymethyl)-5-methyl-3-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide (CID 155780621) is N-[(2R,3S)-1-[6-(hydroxymethyl)-5-methyl-3-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-1-[6-(hydroxymethyl)-5-methyl-3-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-1-[6-(hydroxymethyl)-5-methyl-3-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide is Cc1cc(N2CC[C@H](NS(C)(=O)=O)[C@@H]2COC2CCC(c3ccccc3)CC2)cnc1CO.
What is the InChIKey of N-[(2R,3S)-1-[6-(hydroxymethyl)-5-methyl-3-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is GXKZPPKOQDQDRB-NUXSIXSXSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-18-14-21(15-26-24(18)16-29)28-13-12-23(27-33(2,30)31)25(28)17-32-22-10-8-20(9-11-22)19-6-4-3-5-7-19/h3-7,14-15,20,22-23,25,27,29H,8-13,16-17H2,1-2H3/t20?,22?,23-,25-/m0/s1.
What are the key properties of N-[(2R,3S)-1-[6-(hydroxymethyl)-5-methyl-3-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide?
N-[(2R,3S)-1-[6-(hydroxymethyl)-5-methyl-3-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 473.64 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-[6-(hydroxymethyl)-5-methyl-3-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 155780621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).