2-[[2-(4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone

C28H26N2O5S — CID 110828005

IUPAC2-[[2-(4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESCc1ccc(C(=O)c2oc3ccccc3c2NCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C28H26N2O5S/c1-19-8-10-21(11-9-19)27(32)28-26(23-6-2-3-7-25(23)35-28)29-18-24(31)20-12-14-22(15-13-20)36(33,34)30-16-4-5-17-30/h2-3,6-15,29H,4-5,16-18H2,1H3
InChIKeyHGBJWGICHZITBW-UHFFFAOYSA-N
MW502.59 g/mol
LogP5.05
Rot. Bonds8

About 2-[[2-(4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone

2-[[2-(4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone (PubChem CID 110828005) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is 2-[[2-(4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-[[2-(4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
PubChem CID110828005
Molecular FormulaC28H26N2O5S
Molecular Weight502.59 g/mol
Exact Mass502.16
IUPAC Name2-[[2-(4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESCc1ccc(C(=O)c2oc3ccccc3c2NCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C28H26N2O5S/c1-19-8-10-21(11-9-19)27(32)28-26(23-6-2-3-7-25(23)35-28)29-18-24(31)20-12-14-22(15-13-20)36(33,34)30-16-4-5-17-30/h2-3,6-15,29H,4-5,16-18H2,1H3
InChIKeyHGBJWGICHZITBW-UHFFFAOYSA-N
XLogP5.05
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-(4-methylphenyl)ethanone
CID 110825903
N-(3-methylphenyl)-3-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1-benzofuran-2-carboxamide
CID 110828028
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-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829004
N-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1-benzofuran-2-carboxamide
CID 16814893
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
2-[[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]amino]-1-(4-chlorophenyl)ethanone
CID 110825260
2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110829556
2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829280
2-(3-methylanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824087
2-[(4-methylphenyl)methylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824134

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The IUPAC name of 2-[[2-(4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone (CID 110828005) is 2-[[2-(4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-[[2-(4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The canonical SMILES for 2-[[2-(4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone is Cc1ccc(C(=O)c2oc3ccccc3c2NCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1.
What is the InChIKey of 2-[[2-(4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The InChIKey is HGBJWGICHZITBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-19-8-10-21(11-9-19)27(32)28-26(23-6-2-3-7-25(23)35-28)29-18-24(31)20-12-14-22(15-13-20)36(33,34)30-16-4-5-17-30/h2-3,6-15,29H,4-5,16-18H2,1H3.
What are the key properties of 2-[[2-(4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
2-[[2-(4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone has a molecular weight of 502.59 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 110828005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).