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

C22H23FN2O3S2 — CID 110089134

IUPAC3-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(c3c(C(=O)N(C)C)sc4ccccc34)C2)cc1F
InChIInChI=1S/C22H23FN2O3S2/c1-14-8-9-16(12-18(14)23)30(27,28)25-11-10-15(13-25)20-17-6-4-5-7-19(17)29-21(20)22(26)24(2)3/h4-9,12,15H,10-11,13H2,1-3H3
InChIKeyGVAHVVMHHUNPGO-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.23
Rot. Bonds4

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

3-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide (PubChem CID 110089134) has the molecular formula C22H23FN2O3S2 and a molecular weight of 446.57 g/mol. Its IUPAC name is 3-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide
PubChem CID110089134
Molecular FormulaC22H23FN2O3S2
Molecular Weight446.57 g/mol
Exact Mass446.11
IUPAC Name3-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(c3c(C(=O)N(C)C)sc4ccccc34)C2)cc1F
InChIInChI=1S/C22H23FN2O3S2/c1-14-8-9-16(12-18(14)23)30(27,28)25-11-10-15(13-25)20-17-6-4-5-7-19(17)29-21(20)22(26)24(2)3/h4-9,12,15H,10-11,13H2,1-3H3
InChIKeyGVAHVVMHHUNPGO-UHFFFAOYSA-N
XLogP4.23
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide
CID 110251093
3-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 110130484
2-[(3R)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethylquinoline-4-carboxamide
CID 92638686
3-[(2R)-4-(4-fluoro-3-methylphenyl)sulfonylmorpholin-2-yl]-1-benzothiophene-2-carboxylic acid
CID 164708175
3-[1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide
CID 110089103
3-[(3R)-1-[3-(4-fluorophenoxy)propyl]pyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide
CID 95812788
(3R)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291700
2-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide
CID 91904282
N,N-dimethyl-3-[1-(2-propan-2-yloxyacetyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110251107
(3S,4S)-4-[(dimethylamino)methyl]-1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-3-ol
CID 131915170
N,N-dimethyl-3-[(3S)-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812584
N,N-dimethyl-3-[(3R)-1-[3-(tetrazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812768

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide (CID 110089134) is 3-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(c3c(C(=O)N(C)C)sc4ccccc34)C2)cc1F.
What is the InChIKey of 3-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide?
The InChIKey is GVAHVVMHHUNPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3S2/c1-14-8-9-16(12-18(14)23)30(27,28)25-11-10-15(13-25)20-17-6-4-5-7-19(17)29-21(20)22(26)24(2)3/h4-9,12,15H,10-11,13H2,1-3H3.
What are the key properties of 3-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide?
3-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110089134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).