2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol

C48H70N10O8S2 — CID 162147759

About 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol

2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol (PubChem CID 162147759) has the molecular formula C48H70N10O8S2 and a molecular weight of 979.28 g/mol. Its IUPAC name is 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol
• PubChem CID: 162147759
• Molecular Formula: C48H70N10O8S2
• Molecular Weight: 979.28 g/mol
• Exact Mass: 978.48
• IUPAC Name: 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol
• SMILES: C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(C)(C)O)cc1.C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(C)(C)O)cc1
• InChI: InChI=1S/2C24H35N5O4S/c2*1-18-17-33-13-12-27(18)15-21-16-28(34(31,32)22-8-9-23(25)26-14-22)10-11-29(21)20-6-4-19(5-7-20)24(2,3)30/h2*4-9,14,18,21,30H,10-13,15-17H2,1-3H3,(H2,25,26)/t2*18-,21-/m00/s1
• InChIKey: ZKUFOCHAYOLNAN-LRFSZAJISA-N
• XLogP: 2.98
• TPSA: 224.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.28
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol?

The IUPAC name of 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol (CID 162147759) is 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol.

What is the SMILES notation for 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol?

The canonical SMILES for 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol is C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(C)(C)O)cc1.C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(C)(C)O)cc1.

What is the InChIKey of 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol?

The InChIKey is ZKUFOCHAYOLNAN-LRFSZAJISA-N. The full InChI is InChI=1S/2C24H35N5O4S/c2*1-18-17-33-13-12-27(18)15-21-16-28(34(31,32)22-8-9-23(25)26-14-22)10-11-29(21)20-6-4-19(5-7-20)24(2,3)30/h2*4-9,14,18,21,30H,10-13,15-17H2,1-3H3,(H2,25,26)/t2*18-,21-/m00/s1.

What are the key properties of 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol?

2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol has a molecular weight of 979.28 g/mol, XLogP of 2.98, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 162147759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).