1-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;trihydrochloride

C17H19Cl4N3O2S — CID 90665103

IUPAC1-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;trihydrochloride
SMILESCNCc1cc(-c2ccccc2Cl)n(S(=O)(=O)c2cccnc2)c1.Cl.Cl.Cl
InChIInChI=1S/C17H16ClN3O2S.3ClH/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14;;;/h2-9,11-12,19H,10H2,1H3;3*1H
InChIKeyZBVVQHAMANHISW-UHFFFAOYSA-N
MW471.24 g/mol
LogP4.43
Rot. Bonds5

About 1-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;trihydrochloride

1-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;trihydrochloride (PubChem CID 90665103) has the molecular formula C17H19Cl4N3O2S and a molecular weight of 471.24 g/mol. Its IUPAC name is 1-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;trihydrochloride.

Molecular Properties

Compound Name1-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;trihydrochloride
PubChem CID90665103
Molecular FormulaC17H19Cl4N3O2S
Molecular Weight471.24 g/mol
Exact Mass469.00
IUPAC Name1-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;trihydrochloride
SMILESCNCc1cc(-c2ccccc2Cl)n(S(=O)(=O)c2cccnc2)c1.Cl.Cl.Cl
InChIInChI=1S/C17H16ClN3O2S.3ClH/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14;;;/h2-9,11-12,19H,10H2,1H3;3*1H
InChIKeyZBVVQHAMANHISW-UHFFFAOYSA-N
XLogP4.43
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.24
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 15981397
CID 15981397
CID 2894141
CID 2894141
CID 2807131
CID 2807131
CID 23655289
CID 23655289
CID 23655462
CID 23655462
CID 14986690
CID 14986690
CID 44389003
CID 44389003
CID 2738276
CID 2738276
CID 2805684
CID 2805684
CID 2807133
CID 2807133
CID 6897829
CID 6897829
CID 10090072
CID 10090072

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;trihydrochloride?
The IUPAC name of 1-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;trihydrochloride (CID 90665103) is 1-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;trihydrochloride.
What is the SMILES notation for 1-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;trihydrochloride?
The canonical SMILES for 1-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;trihydrochloride is CNCc1cc(-c2ccccc2Cl)n(S(=O)(=O)c2cccnc2)c1.Cl.Cl.Cl.
What is the InChIKey of 1-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;trihydrochloride?
The InChIKey is ZBVVQHAMANHISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S.3ClH/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14;;;/h2-9,11-12,19H,10H2,1H3;3*1H.
What are the key properties of 1-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;trihydrochloride?
1-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;trihydrochloride has a molecular weight of 471.24 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chlorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;trihydrochloride is sourced from PubChem (CID 90665103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).