N-[(2R,3S)-1-[4-(dimethylamino)-2-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide

C25H36N4O3S — CID 157186853

IUPACN-[(2R,3S)-1-[4-(dimethylamino)-2-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCN(C)c1ccnc(N2CC[C@H](NS(C)(=O)=O)[C@@H]2COC2CCC(c3ccccc3)CC2)c1
InChIInChI=1S/C25H36N4O3S/c1-28(2)21-13-15-26-25(17-21)29-16-14-23(27-33(3,30)31)24(29)18-32-22-11-9-20(10-12-22)19-7-5-4-6-8-19/h4-8,13,15,17,20,22-24,27H,9-12,14,16,18H2,1-3H3/t20?,22?,23-,24-/m0/s1
InChIKeyAPFJPEDNQJRKMG-OQRQZERFSA-N
MW472.66 g/mol
LogP3.39
Rot. Bonds8

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

N-[(2R,3S)-1-[4-(dimethylamino)-2-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 157186853) has the molecular formula C25H36N4O3S and a molecular weight of 472.66 g/mol. Its IUPAC name is N-[(2R,3S)-1-[4-(dimethylamino)-2-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-[4-(dimethylamino)-2-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID157186853
Molecular FormulaC25H36N4O3S
Molecular Weight472.66 g/mol
Exact Mass472.25
IUPAC NameN-[(2R,3S)-1-[4-(dimethylamino)-2-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCN(C)c1ccnc(N2CC[C@H](NS(C)(=O)=O)[C@@H]2COC2CCC(c3ccccc3)CC2)c1
InChIInChI=1S/C25H36N4O3S/c1-28(2)21-13-15-26-25(17-21)29-16-14-23(27-33(3,30)31)24(29)18-32-22-11-9-20(10-12-22)19-7-5-4-6-8-19/h4-8,13,15,17,20,22-24,27H,9-12,14,16,18H2,1-3H3/t20?,22?,23-,24-/m0/s1
InChIKeyAPFJPEDNQJRKMG-OQRQZERFSA-N
XLogP3.39
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-[4-(dimethylamino)-2-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-1-[4-(dimethylamino)-2-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide (CID 157186853) is N-[(2R,3S)-1-[4-(dimethylamino)-2-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-1-[4-(dimethylamino)-2-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-1-[4-(dimethylamino)-2-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide is CN(C)c1ccnc(N2CC[C@H](NS(C)(=O)=O)[C@@H]2COC2CCC(c3ccccc3)CC2)c1.
What is the InChIKey of N-[(2R,3S)-1-[4-(dimethylamino)-2-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is APFJPEDNQJRKMG-OQRQZERFSA-N. The full InChI is InChI=1S/C25H36N4O3S/c1-28(2)21-13-15-26-25(17-21)29-16-14-23(27-33(3,30)31)24(29)18-32-22-11-9-20(10-12-22)19-7-5-4-6-8-19/h4-8,13,15,17,20,22-24,27H,9-12,14,16,18H2,1-3H3/t20?,22?,23-,24-/m0/s1.
What are the key properties of N-[(2R,3S)-1-[4-(dimethylamino)-2-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide?
N-[(2R,3S)-1-[4-(dimethylamino)-2-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 472.66 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-[4-(dimethylamino)-2-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 157186853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).