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

C18H16ClN3O4S — CID 66925296

IUPAC2-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]ethylcarbamic acid
SMILESO=C(O)NCCc1cc(-c2ccccc2Cl)n(S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C18H16ClN3O4S/c19-16-6-2-1-5-15(16)17-10-13(7-9-21-18(23)24)12-22(17)27(25,26)14-4-3-8-20-11-14/h1-6,8,10-12,21H,7,9H2,(H,23,24)
InChIKeyWXGNYQYDFHDKSU-UHFFFAOYSA-N
MW405.86 g/mol
LogP3.25
Rot. Bonds6

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

2-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]ethylcarbamic acid (PubChem CID 66925296) has the molecular formula C18H16ClN3O4S and a molecular weight of 405.86 g/mol. Its IUPAC name is 2-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]ethylcarbamic acid
PubChem CID66925296
Molecular FormulaC18H16ClN3O4S
Molecular Weight405.86 g/mol
Exact Mass405.06
IUPAC Name2-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]ethylcarbamic acid
SMILESO=C(O)NCCc1cc(-c2ccccc2Cl)n(S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C18H16ClN3O4S/c19-16-6-2-1-5-15(16)17-10-13(7-9-21-18(23)24)12-22(17)27(25,26)14-4-3-8-20-11-14/h1-6,8,10-12,21H,7,9H2,(H,23,24)
InChIKeyWXGNYQYDFHDKSU-UHFFFAOYSA-N
XLogP3.25
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]ethylcarbamic acid?
The IUPAC name of 2-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]ethylcarbamic acid (CID 66925296) is 2-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]ethylcarbamic acid?
The canonical SMILES for 2-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]ethylcarbamic acid is O=C(O)NCCc1cc(-c2ccccc2Cl)n(S(=O)(=O)c2cccnc2)c1.
What is the InChIKey of 2-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]ethylcarbamic acid?
The InChIKey is WXGNYQYDFHDKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4S/c19-16-6-2-1-5-15(16)17-10-13(7-9-21-18(23)24)12-22(17)27(25,26)14-4-3-8-20-11-14/h1-6,8,10-12,21H,7,9H2,(H,23,24).
What are the key properties of 2-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]ethylcarbamic acid?
2-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]ethylcarbamic acid has a molecular weight of 405.86 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]ethylcarbamic acid is sourced from PubChem (CID 66925296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).