2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylsulfonyloxypyrrole-1-carboxylic acid

C14H10ClF3N2O6S — CID 175242095

IUPAC2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylsulfonyloxypyrrole-1-carboxylic acid
SMILESCS(=O)(=O)Oc1cc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n(C(=O)O)c1
InChIInChI=1S/C14H10ClF3N2O6S/c1-27(24,25)26-8-5-11(20(6-8)13(22)23)12(21)19-7-2-3-10(15)9(4-7)14(16,17)18/h2-6H,1H3,(H,19,21)(H,22,23)
InChIKeyYZQPGTGELQVLEY-UHFFFAOYSA-N
MW426.76 g/mol
LogP3.28
Rot. Bonds4

About 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylsulfonyloxypyrrole-1-carboxylic acid

2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylsulfonyloxypyrrole-1-carboxylic acid (PubChem CID 175242095) has the molecular formula C14H10ClF3N2O6S and a molecular weight of 426.76 g/mol. Its IUPAC name is 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylsulfonyloxypyrrole-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylsulfonyloxypyrrole-1-carboxylic acid
PubChem CID175242095
Molecular FormulaC14H10ClF3N2O6S
Molecular Weight426.76 g/mol
Exact Mass425.99
IUPAC Name2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylsulfonyloxypyrrole-1-carboxylic acid
SMILESCS(=O)(=O)Oc1cc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n(C(=O)O)c1
InChIInChI=1S/C14H10ClF3N2O6S/c1-27(24,25)26-8-5-11(20(6-8)13(22)23)12(21)19-7-2-3-10(15)9(4-7)14(16,17)18/h2-6H,1H3,(H,19,21)(H,22,23)
InChIKeyYZQPGTGELQVLEY-UHFFFAOYSA-N
XLogP3.28
TPSA114.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.76
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate
CID 19433252
[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate
CID 1254888
5-(benzenesulfonamido)-2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide
CID 28634197
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methoxynaphthalene-2-carboxamide
CID 7930859
propan-2-yl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
CID 51062424
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-propan-2-ylsulfonylbenzamide
CID 39899496
N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4,6-trimethylbenzamide
CID 17168215
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 17168217
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2H-triazole-4-carboxamide
CID 110691808
2-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504039
N-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-difluorobenzamide
CID 2084506
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-methyl-2-(methylamino)propanamide
CID 62834505

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylsulfonyloxypyrrole-1-carboxylic acid?
The IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylsulfonyloxypyrrole-1-carboxylic acid (CID 175242095) is 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylsulfonyloxypyrrole-1-carboxylic acid.
What is the SMILES notation for 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylsulfonyloxypyrrole-1-carboxylic acid?
The canonical SMILES for 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylsulfonyloxypyrrole-1-carboxylic acid is CS(=O)(=O)Oc1cc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n(C(=O)O)c1.
What is the InChIKey of 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylsulfonyloxypyrrole-1-carboxylic acid?
The InChIKey is YZQPGTGELQVLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2O6S/c1-27(24,25)26-8-5-11(20(6-8)13(22)23)12(21)19-7-2-3-10(15)9(4-7)14(16,17)18/h2-6H,1H3,(H,19,21)(H,22,23).
What are the key properties of 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylsulfonyloxypyrrole-1-carboxylic acid?
2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylsulfonyloxypyrrole-1-carboxylic acid has a molecular weight of 426.76 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylsulfonyloxypyrrole-1-carboxylic acid is sourced from PubChem (CID 175242095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).