1-[1-[3-(3,4-dimethoxythiophen-2-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride

C24H24ClFN2O4S2 — CID 175421721

IUPAC1-[1-[3-(3,4-dimethoxythiophen-2-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(-c3scc(OC)c3OC)c2)c1.Cl
InChIInChI=1S/C24H23FN2O4S2.ClH/c1-26-13-16-11-21(19-9-4-5-10-20(19)25)27(14-16)33(28,29)18-8-6-7-17(12-18)24-23(31-3)22(30-2)15-32-24;/h4-12,14-15,26H,13H2,1-3H3;1H
InChIKeyWPCZWEKNJKUOOZ-UHFFFAOYSA-N
MW523.05 g/mol
LogP5.42
Rot. Bonds8

About 1-[1-[3-(3,4-dimethoxythiophen-2-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride

1-[1-[3-(3,4-dimethoxythiophen-2-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride (PubChem CID 175421721) has the molecular formula C24H24ClFN2O4S2 and a molecular weight of 523.05 g/mol. Its IUPAC name is 1-[1-[3-(3,4-dimethoxythiophen-2-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-[3-(3,4-dimethoxythiophen-2-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride
PubChem CID175421721
Molecular FormulaC24H24ClFN2O4S2
Molecular Weight523.05 g/mol
Exact Mass522.09
IUPAC Name1-[1-[3-(3,4-dimethoxythiophen-2-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(-c3scc(OC)c3OC)c2)c1.Cl
InChIInChI=1S/C24H23FN2O4S2.ClH/c1-26-13-16-11-21(19-9-4-5-10-20(19)25)27(14-16)33(28,29)18-8-6-7-17(12-18)24-23(31-3)22(30-2)15-32-24;/h4-12,14-15,26H,13H2,1-3H3;1H
InChIKeyWPCZWEKNJKUOOZ-UHFFFAOYSA-N
XLogP5.42
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.05
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(3,4-dimethoxythiophen-2-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[1-[3-(3,4-dimethoxythiophen-2-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride (CID 175421721) is 1-[1-[3-(3,4-dimethoxythiophen-2-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[1-[3-(3,4-dimethoxythiophen-2-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[1-[3-(3,4-dimethoxythiophen-2-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride is CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(-c3scc(OC)c3OC)c2)c1.Cl.
What is the InChIKey of 1-[1-[3-(3,4-dimethoxythiophen-2-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is WPCZWEKNJKUOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O4S2.ClH/c1-26-13-16-11-21(19-9-4-5-10-20(19)25)27(14-16)33(28,29)18-8-6-7-17(12-18)24-23(31-3)22(30-2)15-32-24;/h4-12,14-15,26H,13H2,1-3H3;1H.
What are the key properties of 1-[1-[3-(3,4-dimethoxythiophen-2-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride?
1-[1-[3-(3,4-dimethoxythiophen-2-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 523.05 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(3,4-dimethoxythiophen-2-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 175421721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).