4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide

C27H33N3O4S — CID 42639652

IUPAC4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide
SMILESCC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C27H33N3O4S/c1-19(2)15-24-16-22(10-11-25(24)27(32)30-35(3,33)34)21-8-6-20(7-9-21)12-14-29-18-26(31)23-5-4-13-28-17-23/h4-11,13,16-17,19,26,29,31H,12,14-15,18H2,1-3H3,(H,30,32)/t26-/m0/s1
InChIKeyUGNODKPVGMCXKG-SANMLTNESA-N
MW495.65 g/mol
LogP3.50
Rot. Bonds11

About 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide

4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide (PubChem CID 42639652) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide
PubChem CID42639652
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Name4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide
SMILESCC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C27H33N3O4S/c1-19(2)15-24-16-22(10-11-25(24)27(32)30-35(3,33)34)21-8-6-20(7-9-21)12-14-29-18-26(31)23-5-4-13-28-17-23/h4-11,13,16-17,19,26,29,31H,12,14-15,18H2,1-3H3,(H,30,32)/t26-/m0/s1
InChIKeyUGNODKPVGMCXKG-SANMLTNESA-N
XLogP3.50
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide?
The IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide (CID 42639652) is 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide is CC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)NS(C)(=O)=O.
What is the InChIKey of 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide?
The InChIKey is UGNODKPVGMCXKG-SANMLTNESA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-19(2)15-24-16-22(10-11-25(24)27(32)30-35(3,33)34)21-8-6-20(7-9-21)12-14-29-18-26(31)23-5-4-13-28-17-23/h4-11,13,16-17,19,26,29,31H,12,14-15,18H2,1-3H3,(H,30,32)/t26-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide?
4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide has a molecular weight of 495.65 g/mol, XLogP of 3.50, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide is sourced from PubChem (CID 42639652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).