N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine

C18H19N3O4S2 — CID 66925158

IUPACN-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine
SMILESCNCc1cc(-c2cccnc2)n(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C18H19N3O4S2/c1-19-11-14-9-18(15-5-4-8-20-12-15)21(13-14)27(24,25)17-7-3-6-16(10-17)26(2,22)23/h3-10,12-13,19H,11H2,1-2H3
InChIKeyQFMZMGCTJHRUGB-UHFFFAOYSA-N
MW405.50 g/mol
LogP1.91
Rot. Bonds6

About N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine

N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine (PubChem CID 66925158) has the molecular formula C18H19N3O4S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine
PubChem CID66925158
Molecular FormulaC18H19N3O4S2
Molecular Weight405.50 g/mol
Exact Mass405.08
IUPAC NameN-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine
SMILESCNCc1cc(-c2cccnc2)n(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C18H19N3O4S2/c1-19-11-14-9-18(15-5-4-8-20-12-15)21(13-14)27(24,25)17-7-3-6-16(10-17)26(2,22)23/h3-10,12-13,19H,11H2,1-2H3
InChIKeyQFMZMGCTJHRUGB-UHFFFAOYSA-N
XLogP1.91
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl-[[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl]carbamic acid
CID 66924829
N-methyl-1-[5-(6-phenyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine
CID 154725866
1-[5-(1,3-benzodioxol-5-yl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
CID 118884558
N-methyl-1-(1-pyridin-3-ylsulfonyl-5-thiophen-2-ylpyrrol-3-yl)methanamine
CID 66974732
[5-(4-methylsulfonylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylcarbamic acid
CID 67997227
(E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 67398175
1-[5-(2,5-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
CID 66925096
N-methyl-1-[1-[(5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methanamine;dihydrochloride
CID 66974560
1-[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;dihydrochloride
CID 66925105
1-[1-[(5-bromo-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]-N-methylmethanamine
CID 66974764
1-[5-(2-fluorophenyl)-1-[3-(5-fluoro-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 167310389
1-[1-(3-chlorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine
CID 66925084

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine?
The IUPAC name of N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine (CID 66925158) is N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine.
What is the SMILES notation for N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine?
The canonical SMILES for N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine is CNCc1cc(-c2cccnc2)n(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1.
What is the InChIKey of N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine?
The InChIKey is QFMZMGCTJHRUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S2/c1-19-11-14-9-18(15-5-4-8-20-12-15)21(13-14)27(24,25)17-7-3-6-16(10-17)26(2,22)23/h3-10,12-13,19H,11H2,1-2H3.
What are the key properties of N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine?
N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine has a molecular weight of 405.50 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methanamine is sourced from PubChem (CID 66925158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).