2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(5-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol

C23H32N4O6S2 — CID 70659937

About 2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(5-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol

2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(5-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol (PubChem CID 70659937) has the molecular formula C23H32N4O6S2 and a molecular weight of 524.67 g/mol. Its IUPAC name is 2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(5-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(5-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
• PubChem CID: 70659937
• Molecular Formula: C23H32N4O6S2
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.18
• IUPAC Name: 2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(5-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
• SMILES: C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])s2)CCN1c1ccc(C(C)(C)O)cc1
• InChI: InChI=1S/C23H32N4O6S2/c1-17-16-33-13-12-24(17)14-20-15-25(35(31,32)22-9-8-21(34-22)27(29)30)10-11-26(20)19-6-4-18(5-7-19)23(2,3)28/h4-9,17,20,28H,10-16H2,1-3H3/t17-,20-/m0/s1
• InChIKey: GUCLJAXZRJKSBS-PXNSSMCTSA-N
• XLogP: 2.48
• TPSA: 116.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(5-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol?

The IUPAC name of 2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(5-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol (CID 70659937) is 2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(5-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol.

What is the SMILES notation for 2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(5-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol?

The canonical SMILES for 2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(5-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol is C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])s2)CCN1c1ccc(C(C)(C)O)cc1.

What is the InChIKey of 2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(5-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol?

The InChIKey is GUCLJAXZRJKSBS-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H32N4O6S2/c1-17-16-33-13-12-24(17)14-20-15-25(35(31,32)22-9-8-21(34-22)27(29)30)10-11-26(20)19-6-4-18(5-7-19)23(2,3)28/h4-9,17,20,28H,10-16H2,1-3H3/t17-,20-/m0/s1.

What are the key properties of 2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(5-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol?

2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(5-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol has a molecular weight of 524.67 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(5-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 70659937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).