[1-(benzenesulfonyl)-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]methanol

C20H20FNO3S — CID 19889906

IUPAC[1-(benzenesulfonyl)-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]methanol
SMILESCC(C)c1c(CO)c(-c2ccc(F)cc2)cn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H20FNO3S/c1-14(2)20-19(13-23)18(15-8-10-16(21)11-9-15)12-22(20)26(24,25)17-6-4-3-5-7-17/h3-12,14,23H,13H2,1-2H3
InChIKeyKFEITQLQKGOKFU-UHFFFAOYSA-N
MW373.45 g/mol
LogP4.15
Rot. Bonds5

About [1-(benzenesulfonyl)-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]methanol

[1-(benzenesulfonyl)-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]methanol (PubChem CID 19889906) has the molecular formula C20H20FNO3S and a molecular weight of 373.45 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]methanol.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]methanol
PubChem CID19889906
Molecular FormulaC20H20FNO3S
Molecular Weight373.45 g/mol
Exact Mass373.11
IUPAC Name[1-(benzenesulfonyl)-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]methanol
SMILESCC(C)c1c(CO)c(-c2ccc(F)cc2)cn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H20FNO3S/c1-14(2)20-19(13-23)18(15-8-10-16(21)11-9-15)12-22(20)26(24,25)17-6-4-3-5-7-17/h3-12,14,23H,13H2,1-2H3
InChIKeyKFEITQLQKGOKFU-UHFFFAOYSA-N
XLogP4.15
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]methanol?
The IUPAC name of [1-(benzenesulfonyl)-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]methanol (CID 19889906) is [1-(benzenesulfonyl)-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]methanol.
What is the SMILES notation for [1-(benzenesulfonyl)-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]methanol?
The canonical SMILES for [1-(benzenesulfonyl)-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]methanol is CC(C)c1c(CO)c(-c2ccc(F)cc2)cn1S(=O)(=O)c1ccccc1.
What is the InChIKey of [1-(benzenesulfonyl)-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]methanol?
The InChIKey is KFEITQLQKGOKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3S/c1-14(2)20-19(13-23)18(15-8-10-16(21)11-9-15)12-22(20)26(24,25)17-6-4-3-5-7-17/h3-12,14,23H,13H2,1-2H3.
What are the key properties of [1-(benzenesulfonyl)-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]methanol?
[1-(benzenesulfonyl)-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]methanol has a molecular weight of 373.45 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]methanol is sourced from PubChem (CID 19889906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).