5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-benzofuran-3-carboxamide

C26H28FN3O6S — CID 44514419

IUPAC5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC(=O)N3CCOCC3)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C26H28FN3O6S/c1-28-26(32)24-20-13-19(16-3-4-16)21(14-22(20)36-25(24)17-5-7-18(27)8-6-17)30(37(2,33)34)15-23(31)29-9-11-35-12-10-29/h5-8,13-14,16H,3-4,9-12,15H2,1-2H3,(H,28,32)
InChIKeyYYDZPMPRXXOGTR-UHFFFAOYSA-N
MW529.59 g/mol
LogP3.10
Rot. Bonds7

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

5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 44514419) has the molecular formula C26H28FN3O6S and a molecular weight of 529.59 g/mol. Its IUPAC name is 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-benzofuran-3-carboxamide
PubChem CID44514419
Molecular FormulaC26H28FN3O6S
Molecular Weight529.59 g/mol
Exact Mass529.17
IUPAC Name5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC(=O)N3CCOCC3)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C26H28FN3O6S/c1-28-26(32)24-20-13-19(16-3-4-16)21(14-22(20)36-25(24)17-5-7-18(27)8-6-17)30(37(2,33)34)15-23(31)29-9-11-35-12-10-29/h5-8,13-14,16H,3-4,9-12,15H2,1-2H3,(H,28,32)
InChIKeyYYDZPMPRXXOGTR-UHFFFAOYSA-N
XLogP3.10
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-benzofuran-3-carboxamide (CID 44514419) is 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC(=O)N3CCOCC3)S(C)(=O)=O)c(C3CC3)cc12.
What is the InChIKey of 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is YYDZPMPRXXOGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O6S/c1-28-26(32)24-20-13-19(16-3-4-16)21(14-22(20)36-25(24)17-5-7-18(27)8-6-17)30(37(2,33)34)15-23(31)29-9-11-35-12-10-29/h5-8,13-14,16H,3-4,9-12,15H2,1-2H3,(H,28,32).
What are the key properties of 5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-benzofuran-3-carboxamide?
5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 529.59 g/mol, XLogP of 3.10, 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-[methylsulfonyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 44514419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).