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

C18H23BrN4O3S — CID 123917563

IUPACN-[5-bromo-3-(methylaminomethyl)-2-(2-propan-2-ylpyrazol-3-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide
SMILESCNCc1c(-c2ccnn2C(C)C)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12
InChIInChI=1S/C18H23BrN4O3S/c1-11(2)23-15(6-7-21-23)18-13(10-20-3)12-8-14(19)16(9-17(12)26-18)22(4)27(5,24)25/h6-9,11,20H,10H2,1-5H3
InChIKeyXLUSKERYUFUSPT-UHFFFAOYSA-N
MW455.38 g/mol
LogP3.75
Rot. Bonds6

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

N-[5-bromo-3-(methylaminomethyl)-2-(2-propan-2-ylpyrazol-3-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide (PubChem CID 123917563) has the molecular formula C18H23BrN4O3S and a molecular weight of 455.38 g/mol. Its IUPAC name is N-[5-bromo-3-(methylaminomethyl)-2-(2-propan-2-ylpyrazol-3-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-bromo-3-(methylaminomethyl)-2-(2-propan-2-ylpyrazol-3-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide
PubChem CID123917563
Molecular FormulaC18H23BrN4O3S
Molecular Weight455.38 g/mol
Exact Mass454.07
IUPAC NameN-[5-bromo-3-(methylaminomethyl)-2-(2-propan-2-ylpyrazol-3-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide
SMILESCNCc1c(-c2ccnn2C(C)C)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12
InChIInChI=1S/C18H23BrN4O3S/c1-11(2)23-15(6-7-21-23)18-13(10-20-3)12-8-14(19)16(9-17(12)26-18)22(4)27(5,24)25/h6-9,11,20H,10H2,1-5H3
InChIKeyXLUSKERYUFUSPT-UHFFFAOYSA-N
XLogP3.75
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-3-(methylaminomethyl)-2-(2-propan-2-ylpyrazol-3-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[5-bromo-3-(methylaminomethyl)-2-(2-propan-2-ylpyrazol-3-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide (CID 123917563) is N-[5-bromo-3-(methylaminomethyl)-2-(2-propan-2-ylpyrazol-3-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[5-bromo-3-(methylaminomethyl)-2-(2-propan-2-ylpyrazol-3-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[5-bromo-3-(methylaminomethyl)-2-(2-propan-2-ylpyrazol-3-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide is CNCc1c(-c2ccnn2C(C)C)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12.
What is the InChIKey of N-[5-bromo-3-(methylaminomethyl)-2-(2-propan-2-ylpyrazol-3-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The InChIKey is XLUSKERYUFUSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O3S/c1-11(2)23-15(6-7-21-23)18-13(10-20-3)12-8-14(19)16(9-17(12)26-18)22(4)27(5,24)25/h6-9,11,20H,10H2,1-5H3.
What are the key properties of N-[5-bromo-3-(methylaminomethyl)-2-(2-propan-2-ylpyrazol-3-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
N-[5-bromo-3-(methylaminomethyl)-2-(2-propan-2-ylpyrazol-3-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide has a molecular weight of 455.38 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-3-(methylaminomethyl)-2-(2-propan-2-ylpyrazol-3-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 123917563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).