N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-fluoro-1-benzothiophene-2-carboxamide

C21H22FN3O3S2 — CID 43029814

IUPACN-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-fluoro-1-benzothiophene-2-carboxamide
SMILESCCN1CCN(S(=O)(=O)c2cccc(NC(=O)c3cc4c(F)cccc4s3)c2)CC1
InChIInChI=1S/C21H22FN3O3S2/c1-2-24-9-11-25(12-10-24)30(27,28)16-6-3-5-15(13-16)23-21(26)20-14-17-18(22)7-4-8-19(17)29-20/h3-8,13-14H,2,9-12H2,1H3,(H,23,26)
InChIKeyFWPNCHLTVWSBKP-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.62
Rot. Bonds5

About N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-fluoro-1-benzothiophene-2-carboxamide

N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 43029814) has the molecular formula C21H22FN3O3S2 and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-fluoro-1-benzothiophene-2-carboxamide
PubChem CID43029814
Molecular FormulaC21H22FN3O3S2
Molecular Weight447.56 g/mol
Exact Mass447.11
IUPAC NameN-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-fluoro-1-benzothiophene-2-carboxamide
SMILESCCN1CCN(S(=O)(=O)c2cccc(NC(=O)c3cc4c(F)cccc4s3)c2)CC1
InChIInChI=1S/C21H22FN3O3S2/c1-2-24-9-11-25(12-10-24)30(27,28)16-6-3-5-15(13-16)23-21(26)20-14-17-18(22)7-4-8-19(17)29-20/h3-8,13-14H,2,9-12H2,1H3,(H,23,26)
InChIKeyFWPNCHLTVWSBKP-UHFFFAOYSA-N
XLogP3.62
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-benzothiophene-2-carboxamide
CID 32999319
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 37052931
N-[3-(cyclopropylsulfamoyl)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide
CID 33310920
5-(3-chlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1,2-oxazole-3-carboxamide
CID 55638960
2-amino-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]benzamide;dihydrochloride
CID 119946153
4-ethyl-5-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
CID 9414960
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-2-methylquinoline-4-carboxamide
CID 46686688
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 55375848
2,6-difluoro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252564
3-(4-ethylpiperazin-1-yl)sulfonyl-N-(4-methylphenyl)benzamide
CID 109064326
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 55910713
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1,3-thiazolidine-4-carboxamide;dihydrochloride
CID 119830904

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-fluoro-1-benzothiophene-2-carboxamide (CID 43029814) is N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-fluoro-1-benzothiophene-2-carboxamide is CCN1CCN(S(=O)(=O)c2cccc(NC(=O)c3cc4c(F)cccc4s3)c2)CC1.
What is the InChIKey of N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is FWPNCHLTVWSBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S2/c1-2-24-9-11-25(12-10-24)30(27,28)16-6-3-5-15(13-16)23-21(26)20-14-17-18(22)7-4-8-19(17)29-20/h3-8,13-14H,2,9-12H2,1H3,(H,23,26).
What are the key properties of N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-fluoro-1-benzothiophene-2-carboxamide?
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 43029814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).