1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C18H24F3N3O5S — CID 55600548

IUPAC1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=O)N2CCCC2C(=O)NCC(F)(F)F)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C18H24F3N3O5S/c1-11(2)23-30(27,28)15-9-12(6-7-14(15)29-3)17(26)24-8-4-5-13(24)16(25)22-10-18(19,20)21/h6-7,9,11,13,23H,4-5,8,10H2,1-3H3,(H,22,25)
InChIKeyBWYRTJBYEZTICW-UHFFFAOYSA-N
MW451.47 g/mol
LogP1.66
Rot. Bonds7

About 1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 55600548) has the molecular formula C18H24F3N3O5S and a molecular weight of 451.47 g/mol. Its IUPAC name is 1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID55600548
Molecular FormulaC18H24F3N3O5S
Molecular Weight451.47 g/mol
Exact Mass451.14
IUPAC Name1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=O)N2CCCC2C(=O)NCC(F)(F)F)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C18H24F3N3O5S/c1-11(2)23-30(27,28)15-9-12(6-7-14(15)29-3)17(26)24-8-4-5-13(24)16(25)22-10-18(19,20)21/h6-7,9,11,13,23H,4-5,8,10H2,1-3H3,(H,22,25)
InChIKeyBWYRTJBYEZTICW-UHFFFAOYSA-N
XLogP1.66
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-N-phenylpyrrolidine-2-carboxamide
CID 43060412
5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 119631942
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
1-[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55669392
2-methoxy-5-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 119543843
2-methoxy-5-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119543842
2-methoxy-5-(piperazine-1-carbonyl)-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119401125
N-(2-amino-2-methylpropyl)-1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 119627222
5-[2-(aminomethyl)piperidine-1-carbonyl]-2-methoxy-N-methylbenzenesulfonamide;hydrochloride
CID 119468592
1-[3-(2-methoxyphenyl)prop-2-enoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55670614
4-methoxy-3-(methylsulfamoyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 18105723

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 55600548) is 1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is COc1ccc(C(=O)N2CCCC2C(=O)NCC(F)(F)F)cc1S(=O)(=O)NC(C)C.
What is the InChIKey of 1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is BWYRTJBYEZTICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O5S/c1-11(2)23-30(27,28)15-9-12(6-7-14(15)29-3)17(26)24-8-4-5-13(24)16(25)22-10-18(19,20)21/h6-7,9,11,13,23H,4-5,8,10H2,1-3H3,(H,22,25).
What are the key properties of 1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 451.47 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55600548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).