N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide

C20H24FN3O4S2 — CID 55514772

IUPACN-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
SMILESCCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1sccc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H24FN3O4S2/c1-2-23(14-18(25)22-13-15-5-7-16(21)8-6-15)20(26)19-17(9-12-29-19)30(27,28)24-10-3-4-11-24/h5-9,12H,2-4,10-11,13-14H2,1H3,(H,22,25)
InChIKeyRRBHLGNXPHZDMO-UHFFFAOYSA-N
MW453.56 g/mol
LogP2.45
Rot. Bonds8

About N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide

N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide (PubChem CID 55514772) has the molecular formula C20H24FN3O4S2 and a molecular weight of 453.56 g/mol. Its IUPAC name is N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
PubChem CID55514772
Molecular FormulaC20H24FN3O4S2
Molecular Weight453.56 g/mol
Exact Mass453.12
IUPAC NameN-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
SMILESCCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1sccc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H24FN3O4S2/c1-2-23(14-18(25)22-13-15-5-7-16(21)8-6-15)20(26)19-17(9-12-29-19)30(27,28)24-10-3-4-11-24/h5-9,12H,2-4,10-11,13-14H2,1H3,(H,22,25)
InChIKeyRRBHLGNXPHZDMO-UHFFFAOYSA-N
XLogP2.45
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-piperidin-1-ylsulfonyl-N,N-dipropylthiophene-2-carboxamide
CID 55524372
N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 60598880
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 24667638
N-[[4-(2-methylpropoxy)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 55897304
2-[4-(azepan-1-ylsulfonyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide
CID 31054392
N-(2-anilino-2-oxoethyl)-N-methyl-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 55637487
3-(dimethylsulfamoyl)-N-ethyl-4-fluoro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]benzamide
CID 55792417
2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874524
N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 27821835
N-[(4-fluorophenyl)methyl]-2-piperidin-1-ylsulfonylbenzamide
CID 26880642
3-(4-fluorophenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 18116547
5-bromo-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]furan-2-carboxamide
CID 27821732

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
The IUPAC name of N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide (CID 55514772) is N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide.
What is the SMILES notation for N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
The canonical SMILES for N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide is CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1sccc1S(=O)(=O)N1CCCC1.
What is the InChIKey of N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
The InChIKey is RRBHLGNXPHZDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O4S2/c1-2-23(14-18(25)22-13-15-5-7-16(21)8-6-15)20(26)19-17(9-12-29-19)30(27,28)24-10-3-4-11-24/h5-9,12H,2-4,10-11,13-14H2,1H3,(H,22,25).
What are the key properties of N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide has a molecular weight of 453.56 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide is sourced from PubChem (CID 55514772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).