N-[5-(3-fluorophenyl)pyrazolidin-3-yl]-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide

C20H21FN4O3S2 — CID 133239187

IUPACN-[5-(3-fluorophenyl)pyrazolidin-3-yl]-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide
SMILESCN(c1ccc2sc(C(=O)NC3CC(c4cccc(F)c4)NN3)cc2c1)S(C)(=O)=O
InChIInChI=1S/C20H21FN4O3S2/c1-25(30(2,27)28)15-6-7-17-13(9-15)10-18(29-17)20(26)22-19-11-16(23-24-19)12-4-3-5-14(21)8-12/h3-10,16,19,23-24H,11H2,1-2H3,(H,22,26)
InChIKeyJABWNROIPDRVMY-UHFFFAOYSA-N
MW448.55 g/mol
LogP2.73
Rot. Bonds5

About N-[5-(3-fluorophenyl)pyrazolidin-3-yl]-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide

N-[5-(3-fluorophenyl)pyrazolidin-3-yl]-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide (PubChem CID 133239187) has the molecular formula C20H21FN4O3S2 and a molecular weight of 448.55 g/mol. Its IUPAC name is N-[5-(3-fluorophenyl)pyrazolidin-3-yl]-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(3-fluorophenyl)pyrazolidin-3-yl]-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide
PubChem CID133239187
Molecular FormulaC20H21FN4O3S2
Molecular Weight448.55 g/mol
Exact Mass448.10
IUPAC NameN-[5-(3-fluorophenyl)pyrazolidin-3-yl]-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide
SMILESCN(c1ccc2sc(C(=O)NC3CC(c4cccc(F)c4)NN3)cc2c1)S(C)(=O)=O
InChIInChI=1S/C20H21FN4O3S2/c1-25(30(2,27)28)15-6-7-17-13(9-15)10-18(29-17)20(26)22-19-11-16(23-24-19)12-4-3-5-14(21)8-12/h3-10,16,19,23-24H,11H2,1-2H3,(H,22,26)
InChIKeyJABWNROIPDRVMY-UHFFFAOYSA-N
XLogP2.73
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-difluorophenyl)-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide
CID 50810288
N-(3-methylbutyl)-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide
CID 50810473
N-(3,5-dimethylphenyl)-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide
CID 50810624
N-[5-(3-fluorophenyl)pyrazolidin-3-yl]-3,4-dimethoxybenzamide
CID 133239194
N-[5-(3-fluorophenyl)pyrazolidin-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
CID 133239210
N-[5-(3-fluorophenyl)pyrazolidin-3-yl]-2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 133239165
N-[2-(azepane-1-carbonyl)-1-benzothiophen-5-yl]-N-methylmethanesulfonamide
CID 50810442
methyl (2S)-4-[5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100767144
2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]-N-[5-(3-fluorophenyl)pyrazolidin-3-yl]acetamide
CID 133239159
2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]-N-[5-(3-fluorophenyl)pyrazolidin-3-yl]acetamide
CID 133239154
N-[5-(3-fluorophenyl)pyrazolidin-3-yl]-4-methoxy-3-(propylsulfamoyl)benzamide
CID 133239129
N-[5-(3-fluorophenyl)pyrazolidin-3-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 133239134

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-fluorophenyl)pyrazolidin-3-yl]-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[5-(3-fluorophenyl)pyrazolidin-3-yl]-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide (CID 133239187) is N-[5-(3-fluorophenyl)pyrazolidin-3-yl]-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[5-(3-fluorophenyl)pyrazolidin-3-yl]-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[5-(3-fluorophenyl)pyrazolidin-3-yl]-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide is CN(c1ccc2sc(C(=O)NC3CC(c4cccc(F)c4)NN3)cc2c1)S(C)(=O)=O.
What is the InChIKey of N-[5-(3-fluorophenyl)pyrazolidin-3-yl]-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide?
The InChIKey is JABWNROIPDRVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S2/c1-25(30(2,27)28)15-6-7-17-13(9-15)10-18(29-17)20(26)22-19-11-16(23-24-19)12-4-3-5-14(21)8-12/h3-10,16,19,23-24H,11H2,1-2H3,(H,22,26).
What are the key properties of N-[5-(3-fluorophenyl)pyrazolidin-3-yl]-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide?
N-[5-(3-fluorophenyl)pyrazolidin-3-yl]-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide has a molecular weight of 448.55 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-fluorophenyl)pyrazolidin-3-yl]-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 133239187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).