N-[4-cyclopentyloxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide

C25H35N3O3S — CID 67780515

IUPACN-[4-cyclopentyloxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccc(OC2CCCC2)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1)S(C)(=O)=O
InChIInChI=1S/C25H35N3O3S/c1-28(32(2,29)30)21-14-15-24(31-22-11-6-7-12-22)20(17-21)18-27-23-13-8-16-26-25(23)19-9-4-3-5-10-19/h3-5,9-10,14-15,17,22-23,25-27H,6-8,11-13,16,18H2,1-2H3/t23-,25-/m0/s1
InChIKeyRLZHWFWLMUQPOY-ZCYQVOJMSA-N
MW457.64 g/mol
LogP3.99
Rot. Bonds8

About N-[4-cyclopentyloxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide

N-[4-cyclopentyloxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide (PubChem CID 67780515) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is N-[4-cyclopentyloxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-cyclopentyloxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
PubChem CID67780515
Molecular FormulaC25H35N3O3S
Molecular Weight457.64 g/mol
Exact Mass457.24
IUPAC NameN-[4-cyclopentyloxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccc(OC2CCCC2)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1)S(C)(=O)=O
InChIInChI=1S/C25H35N3O3S/c1-28(32(2,29)30)21-14-15-24(31-22-11-6-7-12-22)20(17-21)18-27-23-13-8-16-26-25(23)19-9-4-3-5-10-19/h3-5,9-10,14-15,17,22-23,25-27H,6-8,11-13,16,18H2,1-2H3/t23-,25-/m0/s1
InChIKeyRLZHWFWLMUQPOY-ZCYQVOJMSA-N
XLogP3.99
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyclopentyloxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-cyclopentyloxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide (CID 67780515) is N-[4-cyclopentyloxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-cyclopentyloxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-cyclopentyloxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide is CN(c1ccc(OC2CCCC2)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1)S(C)(=O)=O.
What is the InChIKey of N-[4-cyclopentyloxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is RLZHWFWLMUQPOY-ZCYQVOJMSA-N. The full InChI is InChI=1S/C25H35N3O3S/c1-28(32(2,29)30)21-14-15-24(31-22-11-6-7-12-22)20(17-21)18-27-23-13-8-16-26-25(23)19-9-4-3-5-10-19/h3-5,9-10,14-15,17,22-23,25-27H,6-8,11-13,16,18H2,1-2H3/t23-,25-/m0/s1.
What are the key properties of N-[4-cyclopentyloxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?
N-[4-cyclopentyloxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 457.64 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclopentyloxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 67780515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).