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

C18H16ClN3O4S — CID 66925295

IUPAC[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(-c2ccccc2Cl)n(S(=O)(=O)c2cccnc2)c1)C(=O)O
InChIInChI=1S/C18H16ClN3O4S/c1-21(18(23)24)11-13-9-17(15-6-2-3-7-16(15)19)22(12-13)27(25,26)14-5-4-8-20-10-14/h2-10,12H,11H2,1H3,(H,23,24)
InChIKeyJFCCRWIXVFNBGZ-UHFFFAOYSA-N
MW405.86 g/mol
LogP3.55
Rot. Bonds5

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

[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid (PubChem CID 66925295) has the molecular formula C18H16ClN3O4S and a molecular weight of 405.86 g/mol. Its IUPAC name is [5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid
PubChem CID66925295
Molecular FormulaC18H16ClN3O4S
Molecular Weight405.86 g/mol
Exact Mass405.06
IUPAC Name[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(-c2ccccc2Cl)n(S(=O)(=O)c2cccnc2)c1)C(=O)O
InChIInChI=1S/C18H16ClN3O4S/c1-21(18(23)24)11-13-9-17(15-6-2-3-7-16(15)19)22(12-13)27(25,26)14-5-4-8-20-10-14/h2-10,12H,11H2,1H3,(H,23,24)
InChIKeyJFCCRWIXVFNBGZ-UHFFFAOYSA-N
XLogP3.55
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid?
The IUPAC name of [5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid (CID 66925295) is [5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid?
The canonical SMILES for [5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid is CN(Cc1cc(-c2ccccc2Cl)n(S(=O)(=O)c2cccnc2)c1)C(=O)O.
What is the InChIKey of [5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid?
The InChIKey is JFCCRWIXVFNBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4S/c1-21(18(23)24)11-13-9-17(15-6-2-3-7-16(15)19)22(12-13)27(25,26)14-5-4-8-20-10-14/h2-10,12H,11H2,1H3,(H,23,24).
What are the key properties of [5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid?
[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid has a molecular weight of 405.86 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 66925295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).