5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]-1-benzofuran-3-carboxamide

C27H31FN4O5S — CID 44514422

IUPAC5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC(=O)N3CCN(C)CC3)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C27H31FN4O5S/c1-29-27(34)25-21-14-20(17-4-5-17)22(15-23(21)37-26(25)18-6-8-19(28)9-7-18)32(38(3,35)36)16-24(33)31-12-10-30(2)11-13-31/h6-9,14-15,17H,4-5,10-13,16H2,1-3H3,(H,29,34)
InChIKeyRXPJLMPFALCGTD-UHFFFAOYSA-N
MW542.63 g/mol
LogP3.02
Rot. Bonds7

About 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]-1-benzofuran-3-carboxamide

5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]-1-benzofuran-3-carboxamide (PubChem CID 44514422) has the molecular formula C27H31FN4O5S and a molecular weight of 542.63 g/mol. Its IUPAC name is 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]-1-benzofuran-3-carboxamide
PubChem CID44514422
Molecular FormulaC27H31FN4O5S
Molecular Weight542.63 g/mol
Exact Mass542.20
IUPAC Name5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC(=O)N3CCN(C)CC3)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C27H31FN4O5S/c1-29-27(34)25-21-14-20(17-4-5-17)22(15-23(21)37-26(25)18-6-8-19(28)9-7-18)32(38(3,35)36)16-24(33)31-12-10-30(2)11-13-31/h6-9,14-15,17H,4-5,10-13,16H2,1-3H3,(H,29,34)
InChIKeyRXPJLMPFALCGTD-UHFFFAOYSA-N
XLogP3.02
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-cyclopropyl-2-(4-fluorophenyl)-6-[[(Z)-2-(methoxymethyl)but-2-enyl]-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 67717185
[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-2-methoxyphenyl]boronic acid
CID 53372828
[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamic acid
CID 122573346
2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid
CID 122573446
5-[[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 122573387
CID 150737539
CID 150737539
tert-butyl N-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamate
CID 122582418
tert-butyl 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetate
CID 122573330
methyl 5-[[2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]amino]acetyl]amino]-2-methylpentanoate
CID 122573145
3-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid
CID 122573180
S-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethyl] ethanethioate;2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethyl methanesulfonate
CID 157339724
2-(4-fluorophenyl)-5-[5-(hydroxymethyl)-1-methylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 123336805

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]-1-benzofuran-3-carboxamide (CID 44514422) is 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC(=O)N3CCN(C)CC3)S(C)(=O)=O)c(C3CC3)cc12.
What is the InChIKey of 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]-1-benzofuran-3-carboxamide?
The InChIKey is RXPJLMPFALCGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O5S/c1-29-27(34)25-21-14-20(17-4-5-17)22(15-23(21)37-26(25)18-6-8-19(28)9-7-18)32(38(3,35)36)16-24(33)31-12-10-30(2)11-13-31/h6-9,14-15,17H,4-5,10-13,16H2,1-3H3,(H,29,34).
What are the key properties of 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]-1-benzofuran-3-carboxamide?
5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]-1-benzofuran-3-carboxamide has a molecular weight of 542.63 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 44514422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).