1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride

C15H16ClFN4O2S2 — CID 68748299

IUPAC1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride
SMILESCNCc1cc(-c2cccnc2F)c(S(=O)(=O)c2nccn2C)s1.Cl
InChIInChI=1S/C15H15FN4O2S2.ClH/c1-17-9-10-8-12(11-4-3-5-18-13(11)16)14(23-10)24(21,22)15-19-6-7-20(15)2;/h3-8,17H,9H2,1-2H3;1H
InChIKeyWRTPPZYSXNJVAO-UHFFFAOYSA-N
MW402.90 g/mol
LogP2.66
Rot. Bonds5

About 1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride

1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride (PubChem CID 68748299) has the molecular formula C15H16ClFN4O2S2 and a molecular weight of 402.90 g/mol. Its IUPAC name is 1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride
PubChem CID68748299
Molecular FormulaC15H16ClFN4O2S2
Molecular Weight402.90 g/mol
Exact Mass402.04
IUPAC Name1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride
SMILESCNCc1cc(-c2cccnc2F)c(S(=O)(=O)c2nccn2C)s1.Cl
InChIInChI=1S/C15H15FN4O2S2.ClH/c1-17-9-10-8-12(11-4-3-5-18-13(11)16)14(23-10)24(21,22)15-19-6-7-20(15)2;/h3-8,17H,9H2,1-2H3;1H
InChIKeyWRTPPZYSXNJVAO-UHFFFAOYSA-N
XLogP2.66
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[5-(benzenesulfonyl)-4-(1-methylimidazol-2-yl)thiophen-2-yl]-N-methylmethanamine;dihydrochloride
CID 68925241
2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]carbamic acid;1-[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]-N-methylmethanamine;dihydrochloride
CID 68730318
but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine
CID 68919622
[5-(3-cyanophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl N-methylcarbamate
CID 140538105
tert-butyl N-[[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate;1-[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride
CID 87552605
[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid
CID 68927065
1-[5-(3,4-dimethoxyphenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]-N-methylmethanamine;hydrochloride
CID 68729037
tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-thiophen-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate
CID 68729933
[1-[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfonyl)thiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 68730060
N-ethyl-1-methylimidazole-2-sulfonamide
CID 130916931
N-[[5-(benzenesulfonyl)-4-(2-fluorophenyl)thiophen-2-yl]methyl]ethanamine;hydrochloride
CID 68926403
1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 67398610

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride (CID 68748299) is 1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride is CNCc1cc(-c2cccnc2F)c(S(=O)(=O)c2nccn2C)s1.Cl.
What is the InChIKey of 1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is WRTPPZYSXNJVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O2S2.ClH/c1-17-9-10-8-12(11-4-3-5-18-13(11)16)14(23-10)24(21,22)15-19-6-7-20(15)2;/h3-8,17H,9H2,1-2H3;1H.
What are the key properties of 1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride?
1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 402.90 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluoro-3-pyridinyl)-5-(1-methylimidazol-2-yl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 68748299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).