[1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate

C29H33ClN2O5S — CID 4304336

IUPAC[1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1cc(C(=O)C(C)OC(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C29H33ClN2O5S/c1-18-14-19(2)17-31(16-18)38(35,36)26-12-6-23(7-13-26)29(34)37-22(5)28(33)27-15-20(3)32(21(27)4)25-10-8-24(30)9-11-25/h6-13,15,18-19,22H,14,16-17H2,1-5H3
InChIKeyLAKRZBYTJRWVGK-UHFFFAOYSA-N
MW557.11 g/mol
LogP5.84
Rot. Bonds7

About [1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate

[1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 4304336) has the molecular formula C29H33ClN2O5S and a molecular weight of 557.11 g/mol. Its IUPAC name is [1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
PubChem CID4304336
Molecular FormulaC29H33ClN2O5S
Molecular Weight557.11 g/mol
Exact Mass556.18
IUPAC Name[1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1cc(C(=O)C(C)OC(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C29H33ClN2O5S/c1-18-14-19(2)17-31(16-18)38(35,36)26-12-6-23(7-13-26)29(34)37-22(5)28(33)27-15-20(3)32(21(27)4)25-10-8-24(30)9-11-25/h6-13,15,18-19,22H,14,16-17H2,1-5H3
InChIKeyLAKRZBYTJRWVGK-UHFFFAOYSA-N
XLogP5.84
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.11
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate (CID 4304336) is [1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate is Cc1cc(C(=O)C(C)OC(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of [1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is LAKRZBYTJRWVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O5S/c1-18-14-19(2)17-31(16-18)38(35,36)26-12-6-23(7-13-26)29(34)37-22(5)28(33)27-15-20(3)32(21(27)4)25-10-8-24(30)9-11-25/h6-13,15,18-19,22H,14,16-17H2,1-5H3.
What are the key properties of [1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
[1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 557.11 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 4304336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).