4-fluoro-N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-benzothiophene-2-carboxamide

C21H21FN2O4S2 — CID 30217209

IUPAC4-fluoro-N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cc4c(F)cccc4s3)CC2)cc1
InChIInChI=1S/C21H21FN2O4S2/c1-28-15-5-7-16(8-6-15)30(26,27)24-11-9-14(10-12-24)23-21(25)20-13-17-18(22)3-2-4-19(17)29-20/h2-8,13-14H,9-12H2,1H3,(H,23,25)
InChIKeyLDQSHWHSFQXIQO-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.63
Rot. Bonds5

About 4-fluoro-N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-benzothiophene-2-carboxamide

4-fluoro-N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-benzothiophene-2-carboxamide (PubChem CID 30217209) has the molecular formula C21H21FN2O4S2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 4-fluoro-N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-benzothiophene-2-carboxamide
PubChem CID30217209
Molecular FormulaC21H21FN2O4S2
Molecular Weight448.54 g/mol
Exact Mass448.09
IUPAC Name4-fluoro-N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cc4c(F)cccc4s3)CC2)cc1
InChIInChI=1S/C21H21FN2O4S2/c1-28-15-5-7-16(8-6-15)30(26,27)24-11-9-14(10-12-24)23-21(25)20-13-17-18(22)3-2-4-19(17)29-20/h2-8,13-14H,9-12H2,1H3,(H,23,25)
InChIKeyLDQSHWHSFQXIQO-UHFFFAOYSA-N
XLogP3.63
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-fluorophenyl)-N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2,5-dimethylpyrrole-3-carboxamide
CID 24655315
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methylsulfonylbenzamide
CID 41171707
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-sulfanylbenzamide
CID 108561601
2-methoxy-N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide
CID 108562538
4-fluoro-N-(3-methylcyclopentyl)-1-benzothiophene-2-carboxamide
CID 114549931
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-[(2-phenylacetyl)amino]propanamide
CID 24611994
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 24611989
2-(3,4-dimethylphenoxy)-N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide
CID 41171859
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-phenylcyclobutane-1-carboxamide
CID 24668842
N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-fluorobenzamide
CID 39661741
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methylpentanamide
CID 25465668
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-fluoro-1-benzothiophene-2-carboxamide
CID 43029814

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-benzothiophene-2-carboxamide (CID 30217209) is 4-fluoro-N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-benzothiophene-2-carboxamide is COc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cc4c(F)cccc4s3)CC2)cc1.
What is the InChIKey of 4-fluoro-N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is LDQSHWHSFQXIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4S2/c1-28-15-5-7-16(8-6-15)30(26,27)24-11-9-14(10-12-24)23-21(25)20-13-17-18(22)3-2-4-19(17)29-20/h2-8,13-14H,9-12H2,1H3,(H,23,25).
What are the key properties of 4-fluoro-N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-benzothiophene-2-carboxamide?
4-fluoro-N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 30217209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).