1-[1-[3-(5-bromo-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrol-3-yl]-N-methylmethanamine

C20H20BrN3O2S — CID 174553717

IUPAC1-[1-[3-(5-bromo-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccccc2)n(S(=O)(=O)CC=Cc2cncc(Br)c2)c1
InChIInChI=1S/C20H20BrN3O2S/c1-22-12-17-11-20(18-7-3-2-4-8-18)24(15-17)27(25,26)9-5-6-16-10-19(21)14-23-13-16/h2-8,10-11,13-15,22H,9,12H2,1H3
InChIKeyLKQJDZLDXFSNEQ-UHFFFAOYSA-N
MW446.37 g/mol
LogP3.92
Rot. Bonds7

About 1-[1-[3-(5-bromo-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrol-3-yl]-N-methylmethanamine

1-[1-[3-(5-bromo-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrol-3-yl]-N-methylmethanamine (PubChem CID 174553717) has the molecular formula C20H20BrN3O2S and a molecular weight of 446.37 g/mol. Its IUPAC name is 1-[1-[3-(5-bromo-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[3-(5-bromo-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrol-3-yl]-N-methylmethanamine
PubChem CID174553717
Molecular FormulaC20H20BrN3O2S
Molecular Weight446.37 g/mol
Exact Mass445.05
IUPAC Name1-[1-[3-(5-bromo-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccccc2)n(S(=O)(=O)CC=Cc2cncc(Br)c2)c1
InChIInChI=1S/C20H20BrN3O2S/c1-22-12-17-11-20(18-7-3-2-4-8-18)24(15-17)27(25,26)9-5-6-16-10-19(21)14-23-13-16/h2-8,10-11,13-15,22H,9,12H2,1H3
InChIKeyLKQJDZLDXFSNEQ-UHFFFAOYSA-N
XLogP3.92
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(5-bromo-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[3-(5-bromo-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrol-3-yl]-N-methylmethanamine (CID 174553717) is 1-[1-[3-(5-bromo-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[3-(5-bromo-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[3-(5-bromo-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrol-3-yl]-N-methylmethanamine is CNCc1cc(-c2ccccc2)n(S(=O)(=O)CC=Cc2cncc(Br)c2)c1.
What is the InChIKey of 1-[1-[3-(5-bromo-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrol-3-yl]-N-methylmethanamine?
The InChIKey is LKQJDZLDXFSNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2S/c1-22-12-17-11-20(18-7-3-2-4-8-18)24(15-17)27(25,26)9-5-6-16-10-19(21)14-23-13-16/h2-8,10-11,13-15,22H,9,12H2,1H3.
What are the key properties of 1-[1-[3-(5-bromo-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrol-3-yl]-N-methylmethanamine?
1-[1-[3-(5-bromo-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrol-3-yl]-N-methylmethanamine has a molecular weight of 446.37 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(5-bromo-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 174553717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).