N-[5-bromo-2-[4-(difluoromethyl)phenyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide

C20H18BrF2NO4S — CID 159071567

IUPACN-[5-bromo-2-[4-(difluoromethyl)phenyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
SMILESCCC(=O)c1c(-c2ccc(C(F)F)cc2)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12
InChIInChI=1S/C20H18BrF2NO4S/c1-4-16(25)18-13-9-14(21)15(24(2)29(3,26)27)10-17(13)28-19(18)11-5-7-12(8-6-11)20(22)23/h5-10,20H,4H2,1-3H3
InChIKeyXASLSLHYVNYQOI-UHFFFAOYSA-N
MW486.33 g/mol
LogP5.79
Rot. Bonds6

About N-[5-bromo-2-[4-(difluoromethyl)phenyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide

N-[5-bromo-2-[4-(difluoromethyl)phenyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide (PubChem CID 159071567) has the molecular formula C20H18BrF2NO4S and a molecular weight of 486.33 g/mol. Its IUPAC name is N-[5-bromo-2-[4-(difluoromethyl)phenyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-bromo-2-[4-(difluoromethyl)phenyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
PubChem CID159071567
Molecular FormulaC20H18BrF2NO4S
Molecular Weight486.33 g/mol
Exact Mass485.01
IUPAC NameN-[5-bromo-2-[4-(difluoromethyl)phenyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
SMILESCCC(=O)c1c(-c2ccc(C(F)F)cc2)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12
InChIInChI=1S/C20H18BrF2NO4S/c1-4-16(25)18-13-9-14(21)15(24(2)29(3,26)27)10-17(13)28-19(18)11-5-7-12(8-6-11)20(22)23/h5-10,20H,4H2,1-3H3
InChIKeyXASLSLHYVNYQOI-UHFFFAOYSA-N
XLogP5.79
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.33
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-[4-(difluoromethyl)phenyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[5-bromo-2-[4-(difluoromethyl)phenyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide (CID 159071567) is N-[5-bromo-2-[4-(difluoromethyl)phenyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[5-bromo-2-[4-(difluoromethyl)phenyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[5-bromo-2-[4-(difluoromethyl)phenyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide is CCC(=O)c1c(-c2ccc(C(F)F)cc2)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12.
What is the InChIKey of N-[5-bromo-2-[4-(difluoromethyl)phenyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The InChIKey is XASLSLHYVNYQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF2NO4S/c1-4-16(25)18-13-9-14(21)15(24(2)29(3,26)27)10-17(13)28-19(18)11-5-7-12(8-6-11)20(22)23/h5-10,20H,4H2,1-3H3.
What are the key properties of N-[5-bromo-2-[4-(difluoromethyl)phenyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
N-[5-bromo-2-[4-(difluoromethyl)phenyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide has a molecular weight of 486.33 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-[4-(difluoromethyl)phenyl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 159071567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).