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

C21H23FN2O4S2 — CID 66925211

IUPAC[1-[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(-c2ccsc2)n(S(=O)(=O)c2ccc(F)cc2)c1)NC(=O)O
InChIInChI=1S/C21H23FN2O4S2/c1-21(2,3)19(23-20(25)26)11-14-10-18(15-8-9-29-13-15)24(12-14)30(27,28)17-6-4-16(22)5-7-17/h4-10,12-13,19,23H,11H2,1-3H3,(H,25,26)
InChIKeyAQUAUDFWJCBMAG-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.82
Rot. Bonds6

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

[1-[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 66925211) has the molecular formula C21H23FN2O4S2 and a molecular weight of 450.56 g/mol. Its IUPAC name is [1-[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID66925211
Molecular FormulaC21H23FN2O4S2
Molecular Weight450.56 g/mol
Exact Mass450.11
IUPAC Name[1-[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(-c2ccsc2)n(S(=O)(=O)c2ccc(F)cc2)c1)NC(=O)O
InChIInChI=1S/C21H23FN2O4S2/c1-21(2,3)19(23-20(25)26)11-14-10-18(15-8-9-29-13-15)24(12-14)30(27,28)17-6-4-16(22)5-7-17/h4-10,12-13,19,23H,11H2,1-3H3,(H,25,26)
InChIKeyAQUAUDFWJCBMAG-UHFFFAOYSA-N
XLogP4.82
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (CID 66925211) is [1-[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is CC(C)(C)C(Cc1cc(-c2ccsc2)n(S(=O)(=O)c2ccc(F)cc2)c1)NC(=O)O.
What is the InChIKey of [1-[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is AQUAUDFWJCBMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4S2/c1-21(2,3)19(23-20(25)26)11-14-10-18(15-8-9-29-13-15)24(12-14)30(27,28)17-6-4-16(22)5-7-17/h4-10,12-13,19,23H,11H2,1-3H3,(H,25,26).
What are the key properties of [1-[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 450.56 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 66925211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).