[5-(2,5-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid

C18H15F2N3O4S — CID 66924766

IUPAC[5-(2,5-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(-c2cc(F)ccc2F)n(S(=O)(=O)c2cccnc2)c1)C(=O)O
InChIInChI=1S/C18H15F2N3O4S/c1-22(18(24)25)10-12-7-17(15-8-13(19)4-5-16(15)20)23(11-12)28(26,27)14-3-2-6-21-9-14/h2-9,11H,10H2,1H3,(H,24,25)
InChIKeySTXUVYPVBFSQGD-UHFFFAOYSA-N
MW407.40 g/mol
LogP3.18
Rot. Bonds5

About [5-(2,5-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid

[5-(2,5-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid (PubChem CID 66924766) has the molecular formula C18H15F2N3O4S and a molecular weight of 407.40 g/mol. Its IUPAC name is [5-(2,5-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[5-(2,5-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid
PubChem CID66924766
Molecular FormulaC18H15F2N3O4S
Molecular Weight407.40 g/mol
Exact Mass407.08
IUPAC Name[5-(2,5-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(-c2cc(F)ccc2F)n(S(=O)(=O)c2cccnc2)c1)C(=O)O
InChIInChI=1S/C18H15F2N3O4S/c1-22(18(24)25)10-12-7-17(15-8-13(19)4-5-16(15)20)23(11-12)28(26,27)14-3-2-6-21-9-14/h2-9,11H,10H2,1H3,(H,24,25)
InChIKeySTXUVYPVBFSQGD-UHFFFAOYSA-N
XLogP3.18
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(2,5-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid?
The IUPAC name of [5-(2,5-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid (CID 66924766) is [5-(2,5-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [5-(2,5-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid?
The canonical SMILES for [5-(2,5-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid is CN(Cc1cc(-c2cc(F)ccc2F)n(S(=O)(=O)c2cccnc2)c1)C(=O)O.
What is the InChIKey of [5-(2,5-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid?
The InChIKey is STXUVYPVBFSQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O4S/c1-22(18(24)25)10-12-7-17(15-8-13(19)4-5-16(15)20)23(11-12)28(26,27)14-3-2-6-21-9-14/h2-9,11H,10H2,1H3,(H,24,25).
What are the key properties of [5-(2,5-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid?
[5-(2,5-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid has a molecular weight of 407.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,5-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 66924766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).