N-methyl-1-[1-[(5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methanamine;dihydrochloride

C18H21Cl2N3O2S — CID 66974560

IUPACN-methyl-1-[1-[(5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methanamine;dihydrochloride
SMILESCNCc1cc(-c2ccccc2)n(S(=O)(=O)c2cncc(C)c2)c1.Cl.Cl
InChIInChI=1S/C18H19N3O2S.2ClH/c1-14-8-17(12-20-10-14)24(22,23)21-13-15(11-19-2)9-18(21)16-6-4-3-5-7-16;;/h3-10,12-13,19H,11H2,1-2H3;2*1H
InChIKeyQTXUVHZAQARCOD-UHFFFAOYSA-N
MW414.36 g/mol
LogP3.66
Rot. Bonds5

About N-methyl-1-[1-[(5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methanamine;dihydrochloride

N-methyl-1-[1-[(5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methanamine;dihydrochloride (PubChem CID 66974560) has the molecular formula C18H21Cl2N3O2S and a molecular weight of 414.36 g/mol. Its IUPAC name is N-methyl-1-[1-[(5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methanamine;dihydrochloride.

Molecular Properties

Compound NameN-methyl-1-[1-[(5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methanamine;dihydrochloride
PubChem CID66974560
Molecular FormulaC18H21Cl2N3O2S
Molecular Weight414.36 g/mol
Exact Mass413.07
IUPAC NameN-methyl-1-[1-[(5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methanamine;dihydrochloride
SMILESCNCc1cc(-c2ccccc2)n(S(=O)(=O)c2cncc(C)c2)c1.Cl.Cl
InChIInChI=1S/C18H19N3O2S.2ClH/c1-14-8-17(12-20-10-14)24(22,23)21-13-15(11-19-2)9-18(21)16-6-4-3-5-7-16;;/h3-10,12-13,19H,11H2,1-2H3;2*1H
InChIKeyQTXUVHZAQARCOD-UHFFFAOYSA-N
XLogP3.66
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[(5-bromo-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]-N-methylmethanamine
CID 66974764
N-methyl-1-[5-phenyl-1-[4-(trifluoromethylsulfonyl)phenyl]sulfonylpyrrol-3-yl]methanamine
CID 66925275
N-methyl-1-[5-(6-phenyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine
CID 154725866
N-methyl-1-[5-phenyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrol-3-yl]methanamine;hydrochloride
CID 66925129
N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine
CID 66925158
N-[5-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-3-pyridinyl]-N-methylmethanesulfonamide;hydrochloride
CID 171614405
N-[5-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-3-pyridinyl]methanesulfonamide
CID 175590529
1-[5-(2-fluorophenyl)-1-[3-(5-fluoro-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 167310389
1-[1-[3-(5-bromo-3-pyridinyl)prop-2-enylsulfonyl]-5-phenylpyrrol-3-yl]-N-methylmethanamine
CID 174553717
4-(methoxymethyl)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrole
CID 70688086
1-[5-(1,3-benzodioxol-5-yl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
CID 118884558
1-[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;dihydrochloride
CID 66925105

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-[(5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methanamine;dihydrochloride?
The IUPAC name of N-methyl-1-[1-[(5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methanamine;dihydrochloride (CID 66974560) is N-methyl-1-[1-[(5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methanamine;dihydrochloride.
What is the SMILES notation for N-methyl-1-[1-[(5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methanamine;dihydrochloride?
The canonical SMILES for N-methyl-1-[1-[(5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methanamine;dihydrochloride is CNCc1cc(-c2ccccc2)n(S(=O)(=O)c2cncc(C)c2)c1.Cl.Cl.
What is the InChIKey of N-methyl-1-[1-[(5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methanamine;dihydrochloride?
The InChIKey is QTXUVHZAQARCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S.2ClH/c1-14-8-17(12-20-10-14)24(22,23)21-13-15(11-19-2)9-18(21)16-6-4-3-5-7-16;;/h3-10,12-13,19H,11H2,1-2H3;2*1H.
What are the key properties of N-methyl-1-[1-[(5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methanamine;dihydrochloride?
N-methyl-1-[1-[(5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methanamine;dihydrochloride has a molecular weight of 414.36 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[(5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methanamine;dihydrochloride is sourced from PubChem (CID 66974560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).