N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzamide

C28H35N3O6S — CID 67097176

About N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzamide

N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzamide (PubChem CID 67097176) has the molecular formula C28H35N3O6S and a molecular weight of 541.67 g/mol. Its IUPAC name is N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzamide
• PubChem CID: 67097176
• Molecular Formula: C28H35N3O6S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.22
• IUPAC Name: N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzamide
• SMILES: CC(C)Oc1cc(-c2ccc(CCNC[C@@H](O)c3cccnc3)cc2)ccc1C(=O)NS(=O)(=O)CCCO
• InChI: InChI=1S/C28H35N3O6S/c1-20(2)37-27-17-23(10-11-25(27)28(34)31-38(35,36)16-4-15-32)22-8-6-21(7-9-22)12-14-30-19-26(33)24-5-3-13-29-18-24/h3,5-11,13,17-18,20,26,30,32-33H,4,12,14-16,19H2,1-2H3,(H,31,34)/t26-/m1/s1
• InChIKey: DQCPJHNWFIALFV-AREMUKBSSA-N
• XLogP: 2.84
• TPSA: 137.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzamide?

The IUPAC name of N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzamide (CID 67097176) is N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzamide.

What is the SMILES notation for N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzamide?

The canonical SMILES for N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzamide is CC(C)Oc1cc(-c2ccc(CCNC[C@@H](O)c3cccnc3)cc2)ccc1C(=O)NS(=O)(=O)CCCO.

What is the InChIKey of N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzamide?

The InChIKey is DQCPJHNWFIALFV-AREMUKBSSA-N. The full InChI is InChI=1S/C28H35N3O6S/c1-20(2)37-27-17-23(10-11-25(27)28(34)31-38(35,36)16-4-15-32)22-8-6-21(7-9-22)12-14-30-19-26(33)24-5-3-13-29-18-24/h3,5-11,13,17-18,20,26,30,32-33H,4,12,14-16,19H2,1-2H3,(H,31,34)/t26-/m1/s1.

What are the key properties of N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzamide?

N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzamide has a molecular weight of 541.67 g/mol, XLogP of 2.84, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 67097176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).