N-[4-(4-fluorophenyl)-5-[[(2Z)-2-(5-methyl-3-oxo-2-benzofuran-1-ylidene)ethoxy]methyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

C27H28FN3O5S — CID 162653249

IUPACN-[4-(4-fluorophenyl)-5-[[(2Z)-2-(5-methyl-3-oxo-2-benzofuran-1-ylidene)ethoxy]methyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCc1ccc2c(c1)C(=O)O/C2=C\COCc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C
InChIInChI=1S/C27H28FN3O5S/c1-16(2)24-22(15-35-13-12-23-20-11-6-17(3)14-21(20)26(32)36-23)25(18-7-9-19(28)10-8-18)30-27(29-24)31(4)37(5,33)34/h6-12,14,16H,13,15H2,1-5H3/b23-12-
InChIKeyGHIPBWOZUUJWDX-FMCGGJTJSA-N
MW525.60 g/mol
LogP4.84
Rot. Bonds8

About N-[4-(4-fluorophenyl)-5-[[(2Z)-2-(5-methyl-3-oxo-2-benzofuran-1-ylidene)ethoxy]methyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

N-[4-(4-fluorophenyl)-5-[[(2Z)-2-(5-methyl-3-oxo-2-benzofuran-1-ylidene)ethoxy]methyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 162653249) has the molecular formula C27H28FN3O5S and a molecular weight of 525.60 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-[[(2Z)-2-(5-methyl-3-oxo-2-benzofuran-1-ylidene)ethoxy]methyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-5-[[(2Z)-2-(5-methyl-3-oxo-2-benzofuran-1-ylidene)ethoxy]methyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
PubChem CID162653249
Molecular FormulaC27H28FN3O5S
Molecular Weight525.60 g/mol
Exact Mass525.17
IUPAC NameN-[4-(4-fluorophenyl)-5-[[(2Z)-2-(5-methyl-3-oxo-2-benzofuran-1-ylidene)ethoxy]methyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCc1ccc2c(c1)C(=O)O/C2=C\COCc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C
InChIInChI=1S/C27H28FN3O5S/c1-16(2)24-22(15-35-13-12-23-20-11-6-17(3)14-21(20)26(32)36-23)25(18-7-9-19(28)10-8-18)30-27(29-24)31(4)37(5,33)34/h6-12,14,16H,13,15H2,1-5H3/b23-12-
InChIKeyGHIPBWOZUUJWDX-FMCGGJTJSA-N
XLogP4.84
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-5-[[(2Z)-2-(5-methyl-3-oxo-2-benzofuran-1-ylidene)ethoxy]methyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-(4-fluorophenyl)-5-[[(2Z)-2-(5-methyl-3-oxo-2-benzofuran-1-ylidene)ethoxy]methyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 162653249) is N-[4-(4-fluorophenyl)-5-[[(2Z)-2-(5-methyl-3-oxo-2-benzofuran-1-ylidene)ethoxy]methyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-5-[[(2Z)-2-(5-methyl-3-oxo-2-benzofuran-1-ylidene)ethoxy]methyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-5-[[(2Z)-2-(5-methyl-3-oxo-2-benzofuran-1-ylidene)ethoxy]methyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is Cc1ccc2c(c1)C(=O)O/C2=C\COCc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C.
What is the InChIKey of N-[4-(4-fluorophenyl)-5-[[(2Z)-2-(5-methyl-3-oxo-2-benzofuran-1-ylidene)ethoxy]methyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is GHIPBWOZUUJWDX-FMCGGJTJSA-N. The full InChI is InChI=1S/C27H28FN3O5S/c1-16(2)24-22(15-35-13-12-23-20-11-6-17(3)14-21(20)26(32)36-23)25(18-7-9-19(28)10-8-18)30-27(29-24)31(4)37(5,33)34/h6-12,14,16H,13,15H2,1-5H3/b23-12-.
What are the key properties of N-[4-(4-fluorophenyl)-5-[[(2Z)-2-(5-methyl-3-oxo-2-benzofuran-1-ylidene)ethoxy]methyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
N-[4-(4-fluorophenyl)-5-[[(2Z)-2-(5-methyl-3-oxo-2-benzofuran-1-ylidene)ethoxy]methyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 525.60 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-5-[[(2Z)-2-(5-methyl-3-oxo-2-benzofuran-1-ylidene)ethoxy]methyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 162653249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).