2-[[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone

C30H29FN2O5S — CID 110829398

IUPAC2-[[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCc1ccc(C(=O)c2oc3ccccc3c2NCC(=O)c2cccc(S(=O)(=O)N3CCCC(C)C3)c2)cc1F
InChIInChI=1S/C30H29FN2O5S/c1-19-7-6-14-33(18-19)39(36,37)23-9-5-8-21(15-23)26(34)17-32-28-24-10-3-4-11-27(24)38-30(28)29(35)22-13-12-20(2)25(31)16-22/h3-5,8-13,15-16,19,32H,6-7,14,17-18H2,1-2H3
InChIKeyQTZOEGZSMWSYBN-UHFFFAOYSA-N
MW548.64 g/mol
LogP5.83
Rot. Bonds8

About 2-[[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone

2-[[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone (PubChem CID 110829398) has the molecular formula C30H29FN2O5S and a molecular weight of 548.64 g/mol. Its IUPAC name is 2-[[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone.

Molecular Properties

Compound Name2-[[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
PubChem CID110829398
Molecular FormulaC30H29FN2O5S
Molecular Weight548.64 g/mol
Exact Mass548.18
IUPAC Name2-[[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCc1ccc(C(=O)c2oc3ccccc3c2NCC(=O)c2cccc(S(=O)(=O)N3CCCC(C)C3)c2)cc1F
InChIInChI=1S/C30H29FN2O5S/c1-19-7-6-14-33(18-19)39(36,37)23-9-5-8-21(15-23)26(34)17-32-28-24-10-3-4-11-27(24)38-30(28)29(35)22-13-12-20(2)25(31)16-22/h3-5,8-13,15-16,19,32H,6-7,14,17-18H2,1-2H3
InChIKeyQTZOEGZSMWSYBN-UHFFFAOYSA-N
XLogP5.83
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(4-bromobenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828965
2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829280
2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829004
2-[[2-(4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828005
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-(4-methoxyphenyl)ethanone
CID 110825664
2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110829556
N-(3-chlorophenyl)-3-[[2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1-benzofuran-2-carboxamide
CID 110829261
2-[4-(azepan-1-ylsulfonyl)anilino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829385
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110829801
ethyl 3-[[4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-1-benzofuran-2-carboxylate
CID 42427921
2-[(4-methylphenyl)methylamino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110824705

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The IUPAC name of 2-[[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone (CID 110829398) is 2-[[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone.
What is the SMILES notation for 2-[[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The canonical SMILES for 2-[[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone is Cc1ccc(C(=O)c2oc3ccccc3c2NCC(=O)c2cccc(S(=O)(=O)N3CCCC(C)C3)c2)cc1F.
What is the InChIKey of 2-[[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The InChIKey is QTZOEGZSMWSYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O5S/c1-19-7-6-14-33(18-19)39(36,37)23-9-5-8-21(15-23)26(34)17-32-28-24-10-3-4-11-27(24)38-30(28)29(35)22-13-12-20(2)25(31)16-22/h3-5,8-13,15-16,19,32H,6-7,14,17-18H2,1-2H3.
What are the key properties of 2-[[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
2-[[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone has a molecular weight of 548.64 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone is sourced from PubChem (CID 110829398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).