1-[1-(3-chlorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine

C19H16ClF3N2O3S — CID 122662115

IUPAC1-[1-(3-chlorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cn(S(=O)(=O)c2cccc(Cl)c2)c(-c2c(F)cc(F)cc2F)c1OC
InChIInChI=1S/C19H16ClF3N2O3S/c1-24-9-11-10-25(29(26,27)14-5-3-4-12(20)6-14)18(19(11)28-2)17-15(22)7-13(21)8-16(17)23/h3-8,10,24H,9H2,1-2H3
InChIKeyARCWETXONXYGIC-UHFFFAOYSA-N
MW444.86 g/mol
LogP4.19
Rot. Bonds6

About 1-[1-(3-chlorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine

1-[1-(3-chlorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine (PubChem CID 122662115) has the molecular formula C19H16ClF3N2O3S and a molecular weight of 444.86 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine
PubChem CID122662115
Molecular FormulaC19H16ClF3N2O3S
Molecular Weight444.86 g/mol
Exact Mass444.05
IUPAC Name1-[1-(3-chlorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cn(S(=O)(=O)c2cccc(Cl)c2)c(-c2c(F)cc(F)cc2F)c1OC
InChIInChI=1S/C19H16ClF3N2O3S/c1-24-9-11-10-25(29(26,27)14-5-3-4-12(20)6-14)18(19(11)28-2)17-15(22)7-13(21)8-16(17)23/h3-8,10,24H,9H2,1-2H3
InChIKeyARCWETXONXYGIC-UHFFFAOYSA-N
XLogP4.19
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.86
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3,4-difluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 122656850
1-[5-(4-chloro-2-fluorophenyl)-1-(3-chlorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 135353587
1-[5-(2,6-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 135353590
1-[5-(2,5-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 122656862
1-[5-(2,4-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 130454904
1-[5-(2,4-difluorophenyl)-1-(4-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine
CID 174226240
1-(3-fluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrole-3-carbaldehyde
CID 135353595
1-[1-(3,4-difluorophenyl)sulfanyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine
CID 145179917
1-[1-(3-chlorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine
CID 66925084
1-[5-(2,4-difluorophenyl)-4-methoxy-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine
CID 162519670
1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 86624010
1-[4-cyclopropyl-5-(2-fluorophenyl)-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 178134547

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(3-chlorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine (CID 122662115) is 1-[1-(3-chlorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(3-chlorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(3-chlorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine is CNCc1cn(S(=O)(=O)c2cccc(Cl)c2)c(-c2c(F)cc(F)cc2F)c1OC.
What is the InChIKey of 1-[1-(3-chlorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine?
The InChIKey is ARCWETXONXYGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O3S/c1-24-9-11-10-25(29(26,27)14-5-3-4-12(20)6-14)18(19(11)28-2)17-15(22)7-13(21)8-16(17)23/h3-8,10,24H,9H2,1-2H3.
What are the key properties of 1-[1-(3-chlorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine?
1-[1-(3-chlorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine has a molecular weight of 444.86 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 122662115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).