1-[5-(2,4-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride

C19H18ClF3N2O3S — CID 130454904

IUPAC1-[5-(2,4-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCc1cn(S(=O)(=O)c2cccc(F)c2)c(-c2ccc(F)cc2F)c1OC.Cl
InChIInChI=1S/C19H17F3N2O3S.ClH/c1-23-10-12-11-24(28(25,26)15-5-3-4-13(20)8-15)18(19(12)27-2)16-7-6-14(21)9-17(16)22;/h3-9,11,23H,10H2,1-2H3;1H
InChIKeyBOHTZYBQQDVIRI-UHFFFAOYSA-N
MW446.88 g/mol
LogP3.96
Rot. Bonds6

About 1-[5-(2,4-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride

1-[5-(2,4-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride (PubChem CID 130454904) has the molecular formula C19H18ClF3N2O3S and a molecular weight of 446.88 g/mol. Its IUPAC name is 1-[5-(2,4-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[5-(2,4-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride
PubChem CID130454904
Molecular FormulaC19H18ClF3N2O3S
Molecular Weight446.88 g/mol
Exact Mass446.07
IUPAC Name1-[5-(2,4-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCc1cn(S(=O)(=O)c2cccc(F)c2)c(-c2ccc(F)cc2F)c1OC.Cl
InChIInChI=1S/C19H17F3N2O3S.ClH/c1-23-10-12-11-24(28(25,26)15-5-3-4-13(20)8-15)18(19(12)27-2)16-7-6-14(21)9-17(16)22;/h3-9,11,23H,10H2,1-2H3;1H
InChIKeyBOHTZYBQQDVIRI-UHFFFAOYSA-N
XLogP3.96
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.88
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(2,5-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 122656862
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-[5-(2,6-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 135353590
1-[5-(2,4-difluorophenyl)-4-methoxy-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine
CID 162519670
1-[1-(3-chlorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine
CID 122662115
1-[1-(3,4-difluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 122656850
1-[4-cyclopropyl-5-(2-fluorophenyl)-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 178134547
1-[5-(2,4-difluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 66924833
1-[5-(2-fluorophenyl)-4-methoxy-1-[(2-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine
CID 162533199
1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 86624010
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 1-[5-(2,4-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[5-(2,4-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride (CID 130454904) is 1-[5-(2,4-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[5-(2,4-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[5-(2,4-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride is CNCc1cn(S(=O)(=O)c2cccc(F)c2)c(-c2ccc(F)cc2F)c1OC.Cl.
What is the InChIKey of 1-[5-(2,4-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is BOHTZYBQQDVIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3S.ClH/c1-23-10-12-11-24(28(25,26)15-5-3-4-13(20)8-15)18(19(12)27-2)16-7-6-14(21)9-17(16)22;/h3-9,11,23H,10H2,1-2H3;1H.
What are the key properties of 1-[5-(2,4-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride?
1-[5-(2,4-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 446.88 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,4-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 130454904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).