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

C19H16ClF5N2O3S — CID 122656850

IUPAC1-[1-(3,4-difluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCc1cn(S(=O)(=O)c2ccc(F)c(F)c2)c(-c2c(F)cc(F)cc2F)c1OC.Cl
InChIInChI=1S/C19H15F5N2O3S.ClH/c1-25-8-10-9-26(30(27,28)12-3-4-13(21)14(22)7-12)18(19(10)29-2)17-15(23)5-11(20)6-16(17)24;/h3-7,9,25H,8H2,1-2H3;1H
InChIKeyAVOSLFSJTWZAMG-UHFFFAOYSA-N
MW482.86 g/mol
LogP4.24
Rot. Bonds6

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

1-[1-(3,4-difluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride (PubChem CID 122656850) has the molecular formula C19H16ClF5N2O3S and a molecular weight of 482.86 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(3,4-difluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride
PubChem CID122656850
Molecular FormulaC19H16ClF5N2O3S
Molecular Weight482.86 g/mol
Exact Mass482.05
IUPAC Name1-[1-(3,4-difluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCc1cn(S(=O)(=O)c2ccc(F)c(F)c2)c(-c2c(F)cc(F)cc2F)c1OC.Cl
InChIInChI=1S/C19H15F5N2O3S.ClH/c1-25-8-10-9-26(30(27,28)12-3-4-13(21)14(22)7-12)18(19(10)29-2)17-15(23)5-11(20)6-16(17)24;/h3-7,9,25H,8H2,1-2H3;1H
InChIKeyAVOSLFSJTWZAMG-UHFFFAOYSA-N
XLogP4.24
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.86
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3-chlorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine
CID 122662115
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-[5-(4-chloro-2-fluorophenyl)-1-(3-chlorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 135353587
1-[1-(3,4-difluorophenyl)sulfanyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine
CID 145179917
1-[5-(2,4-difluorophenyl)-4-methoxy-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine
CID 162519670
1-(3-fluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrole-3-carbaldehyde
CID 135353595
methyl 4-methoxy-1-[(6-methoxy-3-pyridinyl)sulfonyl]-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate
CID 164883831
methyl 4-methoxy-1-pyridin-3-ylsulfonyl-5-(2,4,6-trifluorophenyl)pyrrole-3-carboxylate
CID 164883843
1-[5-(2-fluorophenyl)-4-methoxy-1-[(2-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine
CID 162533199

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[1-(3,4-difluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride (CID 122656850) is 1-[1-(3,4-difluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(3,4-difluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[1-(3,4-difluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride is CNCc1cn(S(=O)(=O)c2ccc(F)c(F)c2)c(-c2c(F)cc(F)cc2F)c1OC.Cl.
What is the InChIKey of 1-[1-(3,4-difluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is AVOSLFSJTWZAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5N2O3S.ClH/c1-25-8-10-9-26(30(27,28)12-3-4-13(21)14(22)7-12)18(19(10)29-2)17-15(23)5-11(20)6-16(17)24;/h3-7,9,25H,8H2,1-2H3;1H.
What are the key properties of 1-[1-(3,4-difluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride?
1-[1-(3,4-difluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 482.86 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 122656850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).