[1-(2-cyanophenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl-methylcarbamic acid

C19H16N4O4S — CID 66924959

IUPAC[1-(2-cyanophenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(-c2cccnc2)n(S(=O)(=O)c2ccccc2C#N)c1)C(=O)O
InChIInChI=1S/C19H16N4O4S/c1-22(19(24)25)12-14-9-17(16-6-4-8-21-11-16)23(13-14)28(26,27)18-7-3-2-5-15(18)10-20/h2-9,11,13H,12H2,1H3,(H,24,25)
InChIKeyLFPBJZIMGVYEPY-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.77
Rot. Bonds5

About [1-(2-cyanophenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl-methylcarbamic acid

[1-(2-cyanophenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl-methylcarbamic acid (PubChem CID 66924959) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is [1-(2-cyanophenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[1-(2-cyanophenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl-methylcarbamic acid
PubChem CID66924959
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC Name[1-(2-cyanophenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(-c2cccnc2)n(S(=O)(=O)c2ccccc2C#N)c1)C(=O)O
InChIInChI=1S/C19H16N4O4S/c1-22(19(24)25)12-14-9-17(16-6-4-8-21-11-16)23(13-14)28(26,27)18-7-3-2-5-15(18)10-20/h2-9,11,13H,12H2,1H3,(H,24,25)
InChIKeyLFPBJZIMGVYEPY-UHFFFAOYSA-N
XLogP2.77
TPSA116.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(2-cyanophenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl-methylcarbamic acid?
The IUPAC name of [1-(2-cyanophenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl-methylcarbamic acid (CID 66924959) is [1-(2-cyanophenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [1-(2-cyanophenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl-methylcarbamic acid?
The canonical SMILES for [1-(2-cyanophenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl-methylcarbamic acid is CN(Cc1cc(-c2cccnc2)n(S(=O)(=O)c2ccccc2C#N)c1)C(=O)O.
What is the InChIKey of [1-(2-cyanophenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl-methylcarbamic acid?
The InChIKey is LFPBJZIMGVYEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S/c1-22(19(24)25)12-14-9-17(16-6-4-8-21-11-16)23(13-14)28(26,27)18-7-3-2-5-15(18)10-20/h2-9,11,13H,12H2,1H3,(H,24,25).
What are the key properties of [1-(2-cyanophenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl-methylcarbamic acid?
[1-(2-cyanophenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl-methylcarbamic acid has a molecular weight of 396.43 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyanophenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 66924959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).