2,2-dimethylpropyl-[[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]methyl]carbamic acid

C21H23FN2O4S2 — CID 66925213

IUPAC2,2-dimethylpropyl-[[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]methyl]carbamic acid
SMILESCC(C)(C)CN(Cc1cc(-c2ccsc2)n(S(=O)(=O)c2ccc(F)cc2)c1)C(=O)O
InChIInChI=1S/C21H23FN2O4S2/c1-21(2,3)14-23(20(25)26)11-15-10-19(16-8-9-29-13-16)24(12-15)30(27,28)18-6-4-17(22)5-7-18/h4-10,12-13H,11,14H2,1-3H3,(H,25,26)
InChIKeyQYUYFRBYRCYROK-UHFFFAOYSA-N
MW450.56 g/mol
LogP5.12
Rot. Bonds6

About 2,2-dimethylpropyl-[[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]methyl]carbamic acid

2,2-dimethylpropyl-[[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]methyl]carbamic acid (PubChem CID 66925213) has the molecular formula C21H23FN2O4S2 and a molecular weight of 450.56 g/mol. Its IUPAC name is 2,2-dimethylpropyl-[[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Name2,2-dimethylpropyl-[[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]methyl]carbamic acid
PubChem CID66925213
Molecular FormulaC21H23FN2O4S2
Molecular Weight450.56 g/mol
Exact Mass450.11
IUPAC Name2,2-dimethylpropyl-[[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]methyl]carbamic acid
SMILESCC(C)(C)CN(Cc1cc(-c2ccsc2)n(S(=O)(=O)c2ccc(F)cc2)c1)C(=O)O
InChIInChI=1S/C21H23FN2O4S2/c1-21(2,3)14-23(20(25)26)11-15-10-19(16-8-9-29-13-16)24(12-15)30(27,28)18-6-4-17(22)5-7-18/h4-10,12-13H,11,14H2,1-3H3,(H,25,26)
InChIKeyQYUYFRBYRCYROK-UHFFFAOYSA-N
XLogP5.12
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl-[[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]methyl]carbamic acid?
The IUPAC name of 2,2-dimethylpropyl-[[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]methyl]carbamic acid (CID 66925213) is 2,2-dimethylpropyl-[[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]methyl]carbamic acid.
What is the SMILES notation for 2,2-dimethylpropyl-[[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]methyl]carbamic acid?
The canonical SMILES for 2,2-dimethylpropyl-[[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]methyl]carbamic acid is CC(C)(C)CN(Cc1cc(-c2ccsc2)n(S(=O)(=O)c2ccc(F)cc2)c1)C(=O)O.
What is the InChIKey of 2,2-dimethylpropyl-[[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]methyl]carbamic acid?
The InChIKey is QYUYFRBYRCYROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4S2/c1-21(2,3)14-23(20(25)26)11-15-10-19(16-8-9-29-13-16)24(12-15)30(27,28)18-6-4-17(22)5-7-18/h4-10,12-13H,11,14H2,1-3H3,(H,25,26).
What are the key properties of 2,2-dimethylpropyl-[[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]methyl]carbamic acid?
2,2-dimethylpropyl-[[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]methyl]carbamic acid has a molecular weight of 450.56 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl-[[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]methyl]carbamic acid is sourced from PubChem (CID 66925213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).