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

IUPAC2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(5-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESC[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])s2)CCN1c1ccc(C(C)(C)O)cc1
InChIInChI=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
InChIKeyGUCLJAXZRJKSBS-PXNSSMCTSA-N
MW524.67 g/mol
LogP2.48
Rot. Bonds7

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 Name2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(5-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
PubChem CID70659937
Molecular FormulaC23H32N4O6S2
Molecular Weight524.67 g/mol
Exact Mass524.18
IUPAC Name2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(5-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESC[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])s2)CCN1c1ccc(C(C)(C)O)cc1
InChIInChI=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
InChIKeyGUCLJAXZRJKSBS-PXNSSMCTSA-N
XLogP2.48
TPSA116.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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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).