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

C19H16BrF3N2O4S — CID 161359861

IUPACN-[5-bromo-3-propanoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide
SMILESCCC(=O)c1c(-c2ccc(C(F)(F)F)nc2)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12
InChIInChI=1S/C19H16BrF3N2O4S/c1-4-14(26)17-11-7-12(20)13(25(2)30(3,27)28)8-15(11)29-18(17)10-5-6-16(24-9-10)19(21,22)23/h5-9H,4H2,1-3H3
InChIKeyDDMPIBDAHNRYJY-UHFFFAOYSA-N
MW505.31 g/mol
LogP5.26
Rot. Bonds5

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

N-[5-bromo-3-propanoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide (PubChem CID 161359861) has the molecular formula C19H16BrF3N2O4S and a molecular weight of 505.31 g/mol. Its IUPAC name is N-[5-bromo-3-propanoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-bromo-3-propanoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide
PubChem CID161359861
Molecular FormulaC19H16BrF3N2O4S
Molecular Weight505.31 g/mol
Exact Mass504.00
IUPAC NameN-[5-bromo-3-propanoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide
SMILESCCC(=O)c1c(-c2ccc(C(F)(F)F)nc2)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12
InChIInChI=1S/C19H16BrF3N2O4S/c1-4-14(26)17-11-7-12(20)13(25(2)30(3,27)28)8-15(11)29-18(17)10-5-6-16(24-9-10)19(21,22)23/h5-9H,4H2,1-3H3
InChIKeyDDMPIBDAHNRYJY-UHFFFAOYSA-N
XLogP5.26
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.31
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-3-propanoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[5-bromo-3-propanoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide (CID 161359861) is N-[5-bromo-3-propanoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[5-bromo-3-propanoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[5-bromo-3-propanoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide is CCC(=O)c1c(-c2ccc(C(F)(F)F)nc2)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12.
What is the InChIKey of N-[5-bromo-3-propanoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The InChIKey is DDMPIBDAHNRYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF3N2O4S/c1-4-14(26)17-11-7-12(20)13(25(2)30(3,27)28)8-15(11)29-18(17)10-5-6-16(24-9-10)19(21,22)23/h5-9H,4H2,1-3H3.
What are the key properties of N-[5-bromo-3-propanoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
N-[5-bromo-3-propanoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide has a molecular weight of 505.31 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-3-propanoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 161359861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).