N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide

C22H24FN3O4S — CID 37052931

IUPACN-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
SMILESCCN1CCN(S(=O)(=O)c2cccc(NC(=O)c3oc4c(F)cccc4c3C)c2)CC1
InChIInChI=1S/C22H24FN3O4S/c1-3-25-10-12-26(13-11-25)31(28,29)17-7-4-6-16(14-17)24-22(27)20-15(2)18-8-5-9-19(23)21(18)30-20/h4-9,14H,3,10-13H2,1-2H3,(H,24,27)
InChIKeyMXPBNUUQAZCXIL-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.46
Rot. Bonds5

About N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide

N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 37052931) has the molecular formula C22H24FN3O4S and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
PubChem CID37052931
Molecular FormulaC22H24FN3O4S
Molecular Weight445.52 g/mol
Exact Mass445.15
IUPAC NameN-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
SMILESCCN1CCN(S(=O)(=O)c2cccc(NC(=O)c3oc4c(F)cccc4c3C)c2)CC1
InChIInChI=1S/C22H24FN3O4S/c1-3-25-10-12-26(13-11-25)31(28,29)17-7-4-6-16(14-17)24-22(27)20-15(2)18-8-5-9-19(23)21(18)30-20/h4-9,14H,3,10-13H2,1-2H3,(H,24,27)
InChIKeyMXPBNUUQAZCXIL-UHFFFAOYSA-N
XLogP3.46
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-fluoro-3-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1-benzofuran-2-carboxamide
CID 31009311
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 24525595
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-fluoro-1-benzothiophene-2-carboxamide
CID 43029814
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-2-methylquinoline-4-carboxamide
CID 46686688
3-(4-ethylpiperazin-1-yl)sulfonyl-N-(4-methylphenyl)benzamide
CID 109064326
2-amino-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]benzamide;dihydrochloride
CID 119946153
7-fluoro-3-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]-1-benzofuran-2-carboxamide
CID 39696095
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-benzothiophene-2-carboxamide
CID 32999319
2,6-difluoro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252564
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]oxolane-2-carboxamide
CID 55374541
5-(3-chlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1,2-oxazole-3-carboxamide
CID 55638960
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 55910713

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide (CID 37052931) is N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide is CCN1CCN(S(=O)(=O)c2cccc(NC(=O)c3oc4c(F)cccc4c3C)c2)CC1.
What is the InChIKey of N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is MXPBNUUQAZCXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4S/c1-3-25-10-12-26(13-11-25)31(28,29)17-7-4-6-16(14-17)24-22(27)20-15(2)18-8-5-9-19(23)21(18)30-20/h4-9,14H,3,10-13H2,1-2H3,(H,24,27).
What are the key properties of N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide?
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 3.46, 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]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 37052931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).