1-[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C16H19ClF3N3O5S — CID 55669392

IUPAC1-[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCON(C)S(=O)(=O)c1cc(C(=O)N2CCCC2C(=O)NCC(F)(F)F)ccc1Cl
InChIInChI=1S/C16H19ClF3N3O5S/c1-22(28-2)29(26,27)13-8-10(5-6-11(13)17)15(25)23-7-3-4-12(23)14(24)21-9-16(18,19)20/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,21,24)
InChIKeyBKFKMAGAOBRGLV-UHFFFAOYSA-N
MW457.86 g/mol
LogP1.80
Rot. Bonds6

About 1-[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

1-[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 55669392) has the molecular formula C16H19ClF3N3O5S and a molecular weight of 457.86 g/mol. Its IUPAC name is 1-[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID55669392
Molecular FormulaC16H19ClF3N3O5S
Molecular Weight457.86 g/mol
Exact Mass457.07
IUPAC Name1-[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCON(C)S(=O)(=O)c1cc(C(=O)N2CCCC2C(=O)NCC(F)(F)F)ccc1Cl
InChIInChI=1S/C16H19ClF3N3O5S/c1-22(28-2)29(26,27)13-8-10(5-6-11(13)17)15(25)23-7-3-4-12(23)14(24)21-9-16(18,19)20/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,21,24)
InChIKeyBKFKMAGAOBRGLV-UHFFFAOYSA-N
XLogP1.80
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.86
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55600548
1-(3,5-dimethoxy-4-methylbenzoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55669558
1-[4-[(2-methoxyphenyl)sulfamoyl]benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55977950
4-chloro-3-[methoxy(methyl)sulfamoyl]-N-[3-(3-methylpiperidin-1-yl)propyl]benzamide
CID 55765667
2-chloro-N-methoxy-N-methyl-5-(4-phenylpiperidine-1-carbonyl)benzenesulfonamide
CID 39580688
4-chloro-N-cyclooctyl-3-[methoxy(methyl)sulfamoyl]benzamide
CID 26244416
1-(3,4-dichlorobenzoyl)-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119503508
1-[3-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]propyl]piperidine-3-carboxamide
CID 56547862
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 56581849
2-chloro-N-methoxy-N-methyl-5-[3-(1,3-thiazol-2-yl)piperidine-1-carbonyl]benzenesulfonamide
CID 56533013
3-[[1-(3,4-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 119351543
1-(3-pyridin-2-ylbenzoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 134798830

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 55669392) is 1-[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is CON(C)S(=O)(=O)c1cc(C(=O)N2CCCC2C(=O)NCC(F)(F)F)ccc1Cl.
What is the InChIKey of 1-[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is BKFKMAGAOBRGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3N3O5S/c1-22(28-2)29(26,27)13-8-10(5-6-11(13)17)15(25)23-7-3-4-12(23)14(24)21-9-16(18,19)20/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,21,24).
What are the key properties of 1-[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
1-[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 457.86 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55669392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).