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4-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide

C20H28N4O5S — CID 25487386

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
SMILESCc1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)cc1
InChIInChI=1S/C20H28N4O5S/c1-15-3-5-17(6-4-15)29-14-16(25)12-23-7-9-24(10-8-23)30(27,28)18-11-19(20(21)26)22(2)13-18/h3-6,11,13,16,25H,7-10,12,14H2,1-2H3,(H2,21,26)/t16-/m1/s1
InChIKeyOEZRMYMMUIYNHB-MRXNPFEDSA-N
MW436.53 g/mol
LogP0.18
Rot. Bonds8

About 4-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide

4-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide (PubChem CID 25487386) has the molecular formula C20H28N4O5S and a molecular weight of 436.53 g/mol. Its IUPAC name is 4-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
PubChem CID25487386
Molecular FormulaC20H28N4O5S
Molecular Weight436.53 g/mol
Exact Mass436.18
IUPAC Name4-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
SMILESCc1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)cc1
InChIInChI=1S/C20H28N4O5S/c1-15-3-5-17(6-4-15)29-14-16(25)12-23-7-9-24(10-8-23)30(27,28)18-11-19(20(21)26)22(2)13-18/h3-6,11,13,16,25H,7-10,12,14H2,1-2H3,(H2,21,26)/t16-/m1/s1
InChIKeyOEZRMYMMUIYNHB-MRXNPFEDSA-N
XLogP0.18
TPSA118.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide (CID 25487386) is 4-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide is Cc1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)cc1.
What is the InChIKey of 4-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide?
The InChIKey is OEZRMYMMUIYNHB-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H28N4O5S/c1-15-3-5-17(6-4-15)29-14-16(25)12-23-7-9-24(10-8-23)30(27,28)18-11-19(20(21)26)22(2)13-18/h3-6,11,13,16,25H,7-10,12,14H2,1-2H3,(H2,21,26)/t16-/m1/s1.
What are the key properties of 4-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide?
4-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide has a molecular weight of 436.53 g/mol, XLogP of 0.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 25487386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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