N-(3-hydroxypropyl)-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrole-2-carboxamide

C25H30N2O7S — CID 66682539

About N-(3-hydroxypropyl)-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrole-2-carboxamide

N-(3-hydroxypropyl)-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrole-2-carboxamide (PubChem CID 66682539) has the molecular formula C25H30N2O7S and a molecular weight of 502.59 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-hydroxypropyl)-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrole-2-carboxamide
• PubChem CID: 66682539
• Molecular Formula: C25H30N2O7S
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.18
• IUPAC Name: N-(3-hydroxypropyl)-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrole-2-carboxamide
• SMILES: COC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ccc(C(=O)NCCCO)[nH]2)c1
• InChI: InChI=1S/C25H30N2O7S/c1-17(16-32-2)33-20-13-18(23-9-10-24(27-23)25(29)26-11-4-12-28)14-21(15-20)34-19-5-7-22(8-6-19)35(3,30)31/h5-10,13-15,17,27-28H,4,11-12,16H2,1-3H3,(H,26,29)/t17-/m0/s1
• InChIKey: MPBJUIMIDRLQJE-KRWDZBQOSA-N
• XLogP: 3.40
• TPSA: 126.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrole-2-carboxamide?

The IUPAC name of N-(3-hydroxypropyl)-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrole-2-carboxamide (CID 66682539) is N-(3-hydroxypropyl)-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-(3-hydroxypropyl)-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-(3-hydroxypropyl)-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrole-2-carboxamide is COC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ccc(C(=O)NCCCO)[nH]2)c1.

What is the InChIKey of N-(3-hydroxypropyl)-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrole-2-carboxamide?

The InChIKey is MPBJUIMIDRLQJE-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30N2O7S/c1-17(16-32-2)33-20-13-18(23-9-10-24(27-23)25(29)26-11-4-12-28)14-21(15-20)34-19-5-7-22(8-6-19)35(3,30)31/h5-10,13-15,17,27-28H,4,11-12,16H2,1-3H3,(H,26,29)/t17-/m0/s1.

What are the key properties of N-(3-hydroxypropyl)-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrole-2-carboxamide?

N-(3-hydroxypropyl)-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 502.59 g/mol, XLogP of 3.40, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-hydroxypropyl)-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 66682539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).