N-(3-chlorophenyl)-3-[[2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1-benzofuran-2-carboxamide

C29H28ClN3O5S — CID 110829261

IUPACN-(3-chlorophenyl)-3-[[2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1-benzofuran-2-carboxamide
SMILESCC1CCN(S(=O)(=O)c2cccc(C(=O)CNc3c(C(=O)Nc4cccc(Cl)c4)oc4ccccc34)c2)CC1
InChIInChI=1S/C29H28ClN3O5S/c1-19-12-14-33(15-13-19)39(36,37)23-9-4-6-20(16-23)25(34)18-31-27-24-10-2-3-11-26(24)38-28(27)29(35)32-22-8-5-7-21(30)17-22/h2-11,16-17,19,31H,12-15,18H2,1H3,(H,32,35)
InChIKeyROJFQKZTKGCDNU-UHFFFAOYSA-N
MW566.08 g/mol
LogP6.05
Rot. Bonds8

About N-(3-chlorophenyl)-3-[[2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1-benzofuran-2-carboxamide

N-(3-chlorophenyl)-3-[[2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1-benzofuran-2-carboxamide (PubChem CID 110829261) has the molecular formula C29H28ClN3O5S and a molecular weight of 566.08 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-[[2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-[[2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1-benzofuran-2-carboxamide
PubChem CID110829261
Molecular FormulaC29H28ClN3O5S
Molecular Weight566.08 g/mol
Exact Mass565.14
IUPAC NameN-(3-chlorophenyl)-3-[[2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1-benzofuran-2-carboxamide
SMILESCC1CCN(S(=O)(=O)c2cccc(C(=O)CNc3c(C(=O)Nc4cccc(Cl)c4)oc4ccccc34)c2)CC1
InChIInChI=1S/C29H28ClN3O5S/c1-19-12-14-33(15-13-19)39(36,37)23-9-4-6-20(16-23)25(34)18-31-27-24-10-2-3-11-26(24)38-28(27)29(35)32-22-8-5-7-21(30)17-22/h2-11,16-17,19,31H,12-15,18H2,1H3,(H,32,35)
InChIKeyROJFQKZTKGCDNU-UHFFFAOYSA-N
XLogP6.05
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.08
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829280
N-(3-methylphenyl)-3-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1-benzofuran-2-carboxamide
CID 110828028
N-(3-chlorophenyl)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-1-benzofuran-2-carboxamide
CID 110827753
2-[[2-(4-bromobenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828965
ethyl 1-[3-[2-[[2-(4-bromobenzoyl)-1-benzofuran-3-yl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110830329
2-[[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829398
N-(3-chlorophenyl)-3-(2-methylpropylamino)-1-benzofuran-2-carboxamide
CID 110827128
2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829004
N-(3-chlorophenyl)-3-[[(2R)-oxolane-2-carbonyl]amino]-1-benzofuran-2-carboxamide
CID 7200167
3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzofuran-2-carboxamide
CID 18558792
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110829776
N-(3-chlorophenyl)-3-(heptylamino)-1-benzofuran-2-carboxamide
CID 110826934

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-[[2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1-benzofuran-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-3-[[2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1-benzofuran-2-carboxamide (CID 110829261) is N-(3-chlorophenyl)-3-[[2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-[[2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-3-[[2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1-benzofuran-2-carboxamide is CC1CCN(S(=O)(=O)c2cccc(C(=O)CNc3c(C(=O)Nc4cccc(Cl)c4)oc4ccccc34)c2)CC1.
What is the InChIKey of N-(3-chlorophenyl)-3-[[2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1-benzofuran-2-carboxamide?
The InChIKey is ROJFQKZTKGCDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O5S/c1-19-12-14-33(15-13-19)39(36,37)23-9-4-6-20(16-23)25(34)18-31-27-24-10-2-3-11-26(24)38-28(27)29(35)32-22-8-5-7-21(30)17-22/h2-11,16-17,19,31H,12-15,18H2,1H3,(H,32,35).
What are the key properties of N-(3-chlorophenyl)-3-[[2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1-benzofuran-2-carboxamide?
N-(3-chlorophenyl)-3-[[2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1-benzofuran-2-carboxamide has a molecular weight of 566.08 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-[[2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 110829261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).