N-[(2R,3S)-2-[[4-(2-ethoxy-4-methyl-3-pyridinyl)cyclohexyl]oxymethyl]pyrrolidin-3-yl]methanesulfonamide

C20H33N3O4S — CID 167117579

IUPACN-[(2R,3S)-2-[[4-(2-ethoxy-4-methyl-3-pyridinyl)cyclohexyl]oxymethyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCCOc1nccc(C)c1C1CCC(OC[C@@H]2NCC[C@@H]2NS(C)(=O)=O)CC1
InChIInChI=1S/C20H33N3O4S/c1-4-26-20-19(14(2)9-11-22-20)15-5-7-16(8-6-15)27-13-18-17(10-12-21-18)23-28(3,24)25/h9,11,15-18,21,23H,4-8,10,12-13H2,1-3H3/t15?,16?,17-,18-/m0/s1
InChIKeyDCPOGGQLKANZPB-FOIPXRHGSA-N
MW411.57 g/mol
LogP2.11
Rot. Bonds8

About N-[(2R,3S)-2-[[4-(2-ethoxy-4-methyl-3-pyridinyl)cyclohexyl]oxymethyl]pyrrolidin-3-yl]methanesulfonamide

N-[(2R,3S)-2-[[4-(2-ethoxy-4-methyl-3-pyridinyl)cyclohexyl]oxymethyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 167117579) has the molecular formula C20H33N3O4S and a molecular weight of 411.57 g/mol. Its IUPAC name is N-[(2R,3S)-2-[[4-(2-ethoxy-4-methyl-3-pyridinyl)cyclohexyl]oxymethyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-[[4-(2-ethoxy-4-methyl-3-pyridinyl)cyclohexyl]oxymethyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID167117579
Molecular FormulaC20H33N3O4S
Molecular Weight411.57 g/mol
Exact Mass411.22
IUPAC NameN-[(2R,3S)-2-[[4-(2-ethoxy-4-methyl-3-pyridinyl)cyclohexyl]oxymethyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCCOc1nccc(C)c1C1CCC(OC[C@@H]2NCC[C@@H]2NS(C)(=O)=O)CC1
InChIInChI=1S/C20H33N3O4S/c1-4-26-20-19(14(2)9-11-22-20)15-5-7-16(8-6-15)27-13-18-17(10-12-21-18)23-28(3,24)25/h9,11,15-18,21,23H,4-8,10,12-13H2,1-3H3/t15?,16?,17-,18-/m0/s1
InChIKeyDCPOGGQLKANZPB-FOIPXRHGSA-N
XLogP2.11
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-[[4-(2-ethoxy-4-methyl-3-pyridinyl)cyclohexyl]oxymethyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-2-[[4-(2-ethoxy-4-methyl-3-pyridinyl)cyclohexyl]oxymethyl]pyrrolidin-3-yl]methanesulfonamide (CID 167117579) is N-[(2R,3S)-2-[[4-(2-ethoxy-4-methyl-3-pyridinyl)cyclohexyl]oxymethyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-2-[[4-(2-ethoxy-4-methyl-3-pyridinyl)cyclohexyl]oxymethyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-2-[[4-(2-ethoxy-4-methyl-3-pyridinyl)cyclohexyl]oxymethyl]pyrrolidin-3-yl]methanesulfonamide is CCOc1nccc(C)c1C1CCC(OC[C@@H]2NCC[C@@H]2NS(C)(=O)=O)CC1.
What is the InChIKey of N-[(2R,3S)-2-[[4-(2-ethoxy-4-methyl-3-pyridinyl)cyclohexyl]oxymethyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is DCPOGGQLKANZPB-FOIPXRHGSA-N. The full InChI is InChI=1S/C20H33N3O4S/c1-4-26-20-19(14(2)9-11-22-20)15-5-7-16(8-6-15)27-13-18-17(10-12-21-18)23-28(3,24)25/h9,11,15-18,21,23H,4-8,10,12-13H2,1-3H3/t15?,16?,17-,18-/m0/s1.
What are the key properties of N-[(2R,3S)-2-[[4-(2-ethoxy-4-methyl-3-pyridinyl)cyclohexyl]oxymethyl]pyrrolidin-3-yl]methanesulfonamide?
N-[(2R,3S)-2-[[4-(2-ethoxy-4-methyl-3-pyridinyl)cyclohexyl]oxymethyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 411.57 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-[[4-(2-ethoxy-4-methyl-3-pyridinyl)cyclohexyl]oxymethyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 167117579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).