5-[(3-cyano-5-fluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfonic acid;hydrochloride

C13H11ClFN3O4S — CID 174939775

IUPAC5-[(3-cyano-5-fluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfonic acid;hydrochloride
SMILESCl.Cn1cc(S(=O)(=O)O)cc1C(=O)Nc1cc(F)cc(C#N)c1
InChIInChI=1S/C13H10FN3O4S.ClH/c1-17-7-11(22(19,20)21)5-12(17)13(18)16-10-3-8(6-15)2-9(14)4-10;/h2-5,7H,1H3,(H,16,18)(H,19,20,21);1H
InChIKeyBRQTZUKYIFQMSK-UHFFFAOYSA-N
MW359.77 g/mol
LogP1.96
Rot. Bonds3

About 5-[(3-cyano-5-fluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfonic acid;hydrochloride

5-[(3-cyano-5-fluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfonic acid;hydrochloride (PubChem CID 174939775) has the molecular formula C13H11ClFN3O4S and a molecular weight of 359.77 g/mol. Its IUPAC name is 5-[(3-cyano-5-fluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfonic acid;hydrochloride.

Molecular Properties

Compound Name5-[(3-cyano-5-fluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfonic acid;hydrochloride
PubChem CID174939775
Molecular FormulaC13H11ClFN3O4S
Molecular Weight359.77 g/mol
Exact Mass359.01
IUPAC Name5-[(3-cyano-5-fluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfonic acid;hydrochloride
SMILESCl.Cn1cc(S(=O)(=O)O)cc1C(=O)Nc1cc(F)cc(C#N)c1
InChIInChI=1S/C13H10FN3O4S.ClH/c1-17-7-11(22(19,20)21)5-12(17)13(18)16-10-3-8(6-15)2-9(14)4-10;/h2-5,7H,1H3,(H,16,18)(H,19,20,21);1H
InChIKeyBRQTZUKYIFQMSK-UHFFFAOYSA-N
XLogP1.96
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyano-4-fluorophenyl)-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 126493643
4-(butan-2-ylsulfamoyl)-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-2-carboxamide
CID 123773962
2-(3-cyano-5-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168606426
N-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 24529336
N-(3-cyano-4-fluorophenyl)-4-(4-hydroxy-2,2-dimethylbutyl)sulfonyl-1-methylpyrrole-2-carboxamide
CID 147955389
1-N,3-N-bis(3-cyano-5-fluorophenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141157181
N-(3,5-dichlorophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55631483
N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-(2-methylpropylsulfonyl)pyrrole-2-carboxamide
CID 152808936
4-cyano-N-[3-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 111928560
1-methyl-N-(4-methylsulfanylphenyl)-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
CID 17407087
4-cyano-N-[4-(2-hydroxyethoxy)phenyl]-1-methylpyrrole-2-carboxamide
CID 111928569
N-(3-cyano-4-fluorophenyl)-1-methyl-4-[[2-(trifluoromethyl)oxan-4-yl]sulfamoyl]pyrrole-2-carboxamide
CID 151709957

Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyano-5-fluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfonic acid;hydrochloride?
The IUPAC name of 5-[(3-cyano-5-fluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfonic acid;hydrochloride (CID 174939775) is 5-[(3-cyano-5-fluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfonic acid;hydrochloride.
What is the SMILES notation for 5-[(3-cyano-5-fluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfonic acid;hydrochloride?
The canonical SMILES for 5-[(3-cyano-5-fluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfonic acid;hydrochloride is Cl.Cn1cc(S(=O)(=O)O)cc1C(=O)Nc1cc(F)cc(C#N)c1.
What is the InChIKey of 5-[(3-cyano-5-fluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfonic acid;hydrochloride?
The InChIKey is BRQTZUKYIFQMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O4S.ClH/c1-17-7-11(22(19,20)21)5-12(17)13(18)16-10-3-8(6-15)2-9(14)4-10;/h2-5,7H,1H3,(H,16,18)(H,19,20,21);1H.
What are the key properties of 5-[(3-cyano-5-fluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfonic acid;hydrochloride?
5-[(3-cyano-5-fluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfonic acid;hydrochloride has a molecular weight of 359.77 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyano-5-fluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfonic acid;hydrochloride is sourced from PubChem (CID 174939775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).