3-[1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide

C21H21FN2O3S2 — CID 110089103

IUPAC3-[1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCNC(=O)c1sc2ccccc2c1C1CCN(S(=O)(=O)c2ccc(F)cc2C)C1
InChIInChI=1S/C21H21FN2O3S2/c1-13-11-15(22)7-8-18(13)29(26,27)24-10-9-14(12-24)19-16-5-3-4-6-17(16)28-20(19)21(25)23-2/h3-8,11,14H,9-10,12H2,1-2H3,(H,23,25)
InChIKeyXCVSDTMXBRWGNT-UHFFFAOYSA-N
MW432.54 g/mol
LogP3.89
Rot. Bonds4

About 3-[1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide

3-[1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 110089103) has the molecular formula C21H21FN2O3S2 and a molecular weight of 432.54 g/mol. Its IUPAC name is 3-[1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID110089103
Molecular FormulaC21H21FN2O3S2
Molecular Weight432.54 g/mol
Exact Mass432.10
IUPAC Name3-[1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCNC(=O)c1sc2ccccc2c1C1CCN(S(=O)(=O)c2ccc(F)cc2C)C1
InChIInChI=1S/C21H21FN2O3S2/c1-13-11-15(22)7-8-18(13)29(26,27)24-10-9-14(12-24)19-16-5-3-4-6-17(16)28-20(19)21(25)23-2/h3-8,11,14H,9-10,12H2,1-2H3,(H,23,25)
InChIKeyXCVSDTMXBRWGNT-UHFFFAOYSA-N
XLogP3.89
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluoro-2-methylphenyl)sulfonyl-3-phenylpyrrolidine
CID 51055229
3-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide
CID 110089134
3-[(2R)-4-(5-fluoro-2-methylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 164708202
methyl 1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 47305546
N-methyl-3-[1-(1-methylindole-3-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110255948
N-methyl-3-[1-(3-methyl-1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 110130492
3-[1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide
CID 110251093
2-[5-fluoro-3-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid
CID 130433697
3-ethyl-1-(4-fluoro-2-methylphenyl)sulfonyl-N-methylpiperidin-4-amine
CID 114507294
4-fluoro-N-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 35400886
3-[1-(5-fluoro-1H-indole-2-carbonyl)pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 110089095
3-[1-[(2-ethyl-1-methylindol-3-yl)methyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide
CID 110089954

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide (CID 110089103) is 3-[1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide is CNC(=O)c1sc2ccccc2c1C1CCN(S(=O)(=O)c2ccc(F)cc2C)C1.
What is the InChIKey of 3-[1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is XCVSDTMXBRWGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S2/c1-13-11-15(22)7-8-18(13)29(26,27)24-10-9-14(12-24)19-16-5-3-4-6-17(16)28-20(19)21(25)23-2/h3-8,11,14H,9-10,12H2,1-2H3,(H,23,25).
What are the key properties of 3-[1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide?
3-[1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 432.54 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110089103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).