(2-carbamoylpyrrol-1-yl) 4-methylbenzenesulfonate

C12H12N2O4S — CID 175559280

IUPAC(2-carbamoylpyrrol-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)On2cccc2C(N)=O)cc1
InChIInChI=1S/C12H12N2O4S/c1-9-4-6-10(7-5-9)19(16,17)18-14-8-2-3-11(14)12(13)15/h2-8H,1H3,(H2,13,15)
InChIKeyGGYULJQKCJHAQA-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.71
Rot. Bonds4

About (2-carbamoylpyrrol-1-yl) 4-methylbenzenesulfonate

(2-carbamoylpyrrol-1-yl) 4-methylbenzenesulfonate (PubChem CID 175559280) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is (2-carbamoylpyrrol-1-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-carbamoylpyrrol-1-yl) 4-methylbenzenesulfonate
PubChem CID175559280
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name(2-carbamoylpyrrol-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)On2cccc2C(N)=O)cc1
InChIInChI=1S/C12H12N2O4S/c1-9-4-6-10(7-5-9)19(16,17)18-14-8-2-3-11(14)12(13)15/h2-8H,1H3,(H2,13,15)
InChIKeyGGYULJQKCJHAQA-UHFFFAOYSA-N
XLogP0.71
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-carbamoylpyrrol-1-yl) 4-methylbenzenesulfonate?
The IUPAC name of (2-carbamoylpyrrol-1-yl) 4-methylbenzenesulfonate (CID 175559280) is (2-carbamoylpyrrol-1-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-carbamoylpyrrol-1-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-carbamoylpyrrol-1-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)On2cccc2C(N)=O)cc1.
What is the InChIKey of (2-carbamoylpyrrol-1-yl) 4-methylbenzenesulfonate?
The InChIKey is GGYULJQKCJHAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-9-4-6-10(7-5-9)19(16,17)18-14-8-2-3-11(14)12(13)15/h2-8H,1H3,(H2,13,15).
What are the key properties of (2-carbamoylpyrrol-1-yl) 4-methylbenzenesulfonate?
(2-carbamoylpyrrol-1-yl) 4-methylbenzenesulfonate has a molecular weight of 280.31 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamoylpyrrol-1-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 175559280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).