N-[5-bromo-3-propanoyl-2-(2-propan-2-ylpyrazol-3-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide

C19H22BrN3O4S — CID 158619229

IUPACN-[5-bromo-3-propanoyl-2-(2-propan-2-ylpyrazol-3-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide
SMILESCCC(=O)c1c(-c2ccnn2C(C)C)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12
InChIInChI=1S/C19H22BrN3O4S/c1-6-16(24)18-12-9-13(20)15(22(4)28(5,25)26)10-17(12)27-19(18)14-7-8-21-23(14)11(2)3/h7-11H,6H2,1-5H3
InChIKeyHZJPPYHEGVDCFX-UHFFFAOYSA-N
MW468.37 g/mol
LogP4.63
Rot. Bonds6

About N-[5-bromo-3-propanoyl-2-(2-propan-2-ylpyrazol-3-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide

N-[5-bromo-3-propanoyl-2-(2-propan-2-ylpyrazol-3-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide (PubChem CID 158619229) has the molecular formula C19H22BrN3O4S and a molecular weight of 468.37 g/mol. Its IUPAC name is N-[5-bromo-3-propanoyl-2-(2-propan-2-ylpyrazol-3-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-bromo-3-propanoyl-2-(2-propan-2-ylpyrazol-3-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide
PubChem CID158619229
Molecular FormulaC19H22BrN3O4S
Molecular Weight468.37 g/mol
Exact Mass467.05
IUPAC NameN-[5-bromo-3-propanoyl-2-(2-propan-2-ylpyrazol-3-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide
SMILESCCC(=O)c1c(-c2ccnn2C(C)C)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12
InChIInChI=1S/C19H22BrN3O4S/c1-6-16(24)18-12-9-13(20)15(22(4)28(5,25)26)10-17(12)27-19(18)14-7-8-21-23(14)11(2)3/h7-11H,6H2,1-5H3
InChIKeyHZJPPYHEGVDCFX-UHFFFAOYSA-N
XLogP4.63
TPSA85.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.37
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-3-propanoyl-2-(2-propan-2-ylpyrazol-3-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[5-bromo-3-propanoyl-2-(2-propan-2-ylpyrazol-3-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide (CID 158619229) is N-[5-bromo-3-propanoyl-2-(2-propan-2-ylpyrazol-3-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[5-bromo-3-propanoyl-2-(2-propan-2-ylpyrazol-3-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[5-bromo-3-propanoyl-2-(2-propan-2-ylpyrazol-3-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide is CCC(=O)c1c(-c2ccnn2C(C)C)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12.
What is the InChIKey of N-[5-bromo-3-propanoyl-2-(2-propan-2-ylpyrazol-3-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The InChIKey is HZJPPYHEGVDCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O4S/c1-6-16(24)18-12-9-13(20)15(22(4)28(5,25)26)10-17(12)27-19(18)14-7-8-21-23(14)11(2)3/h7-11H,6H2,1-5H3.
What are the key properties of N-[5-bromo-3-propanoyl-2-(2-propan-2-ylpyrazol-3-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
N-[5-bromo-3-propanoyl-2-(2-propan-2-ylpyrazol-3-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide has a molecular weight of 468.37 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-3-propanoyl-2-(2-propan-2-ylpyrazol-3-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 158619229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).