N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-phenylpiperidine-1-sulfonamide

C28H36N4O3S — CID 10301056

IUPACN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-phenylpiperidine-1-sulfonamide
SMILESCC(C)(Cc1ccc(NS(=O)(=O)N2CCC(c3ccccc3)CC2)cc1)NC[C@H](O)c1cccnc1
InChIInChI=1S/C28H36N4O3S/c1-28(2,30-21-27(33)25-9-6-16-29-20-25)19-22-10-12-26(13-11-22)31-36(34,35)32-17-14-24(15-18-32)23-7-4-3-5-8-23/h3-13,16,20,24,27,30-31,33H,14-15,17-19,21H2,1-2H3/t27-/m0/s1
InChIKeySQJADSJZSPPNFR-MHZLTWQESA-N
MW508.69 g/mol
LogP4.26
Rot. Bonds10

About N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-phenylpiperidine-1-sulfonamide

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-phenylpiperidine-1-sulfonamide (PubChem CID 10301056) has the molecular formula C28H36N4O3S and a molecular weight of 508.69 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-phenylpiperidine-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-phenylpiperidine-1-sulfonamide
PubChem CID10301056
Molecular FormulaC28H36N4O3S
Molecular Weight508.69 g/mol
Exact Mass508.25
IUPAC NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-phenylpiperidine-1-sulfonamide
SMILESCC(C)(Cc1ccc(NS(=O)(=O)N2CCC(c3ccccc3)CC2)cc1)NC[C@H](O)c1cccnc1
InChIInChI=1S/C28H36N4O3S/c1-28(2,30-21-27(33)25-9-6-16-29-20-25)19-22-10-12-26(13-11-22)31-36(34,35)32-17-14-24(15-18-32)23-7-4-3-5-8-23/h3-13,16,20,24,27,30-31,33H,14-15,17-19,21H2,1-2H3/t27-/m0/s1
InChIKeySQJADSJZSPPNFR-MHZLTWQESA-N
XLogP4.26
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.69
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-phenylpiperidine-1-sulfonamide?
The IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-phenylpiperidine-1-sulfonamide (CID 10301056) is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-phenylpiperidine-1-sulfonamide.
What is the SMILES notation for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-phenylpiperidine-1-sulfonamide?
The canonical SMILES for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-phenylpiperidine-1-sulfonamide is CC(C)(Cc1ccc(NS(=O)(=O)N2CCC(c3ccccc3)CC2)cc1)NC[C@H](O)c1cccnc1.
What is the InChIKey of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-phenylpiperidine-1-sulfonamide?
The InChIKey is SQJADSJZSPPNFR-MHZLTWQESA-N. The full InChI is InChI=1S/C28H36N4O3S/c1-28(2,30-21-27(33)25-9-6-16-29-20-25)19-22-10-12-26(13-11-22)31-36(34,35)32-17-14-24(15-18-32)23-7-4-3-5-8-23/h3-13,16,20,24,27,30-31,33H,14-15,17-19,21H2,1-2H3/t27-/m0/s1.
What are the key properties of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-phenylpiperidine-1-sulfonamide?
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-phenylpiperidine-1-sulfonamide has a molecular weight of 508.69 g/mol, XLogP of 4.26, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]-2-methylpropyl]phenyl]-4-phenylpiperidine-1-sulfonamide is sourced from PubChem (CID 10301056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).