1-[1-(1-benzofuran-2-ylsulfonyl)-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine

C20H17FN2O3S — CID 72948789

IUPAC1-[1-(1-benzofuran-2-ylsulfonyl)-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccc(F)cc2)n(S(=O)(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C20H17FN2O3S/c1-22-12-14-10-18(15-6-8-17(21)9-7-15)23(13-14)27(24,25)20-11-16-4-2-3-5-19(16)26-20/h2-11,13,22H,12H2,1H3
InChIKeyYVNYRHNTHLFOBW-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.00
Rot. Bonds5

About 1-[1-(1-benzofuran-2-ylsulfonyl)-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine

1-[1-(1-benzofuran-2-ylsulfonyl)-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine (PubChem CID 72948789) has the molecular formula C20H17FN2O3S and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-[1-(1-benzofuran-2-ylsulfonyl)-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(1-benzofuran-2-ylsulfonyl)-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine
PubChem CID72948789
Molecular FormulaC20H17FN2O3S
Molecular Weight384.43 g/mol
Exact Mass384.09
IUPAC Name1-[1-(1-benzofuran-2-ylsulfonyl)-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccc(F)cc2)n(S(=O)(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C20H17FN2O3S/c1-22-12-14-10-18(15-6-8-17(21)9-7-15)23(13-14)27(24,25)20-11-16-4-2-3-5-19(16)26-20/h2-11,13,22H,12H2,1H3
InChIKeyYVNYRHNTHLFOBW-UHFFFAOYSA-N
XLogP4.00
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine
CID 25007648
1-[5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine
CID 67084120
1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine
CID 67084182
1-[5-(2-fluoro-3-pyridinyl)-1-(furan-2-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine
CID 67084186
8-(3-Methylindol-1-yl)sulfonyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine
CID 68109265
8-Indol-1-ylsulfonyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine
CID 68109317
US10626112, Example 223
CID 122685825
US10626112, Example 89
CID 122696009
US10626112, Example 128
CID 122696014
US10626112, Example 129
CID 122696016
US10626112, Example 88
CID 122696038
US10626112, Example 133
CID 122696045

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzofuran-2-ylsulfonyl)-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(1-benzofuran-2-ylsulfonyl)-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine (CID 72948789) is 1-[1-(1-benzofuran-2-ylsulfonyl)-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(1-benzofuran-2-ylsulfonyl)-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(1-benzofuran-2-ylsulfonyl)-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine is CNCc1cc(-c2ccc(F)cc2)n(S(=O)(=O)c2cc3ccccc3o2)c1.
What is the InChIKey of 1-[1-(1-benzofuran-2-ylsulfonyl)-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine?
The InChIKey is YVNYRHNTHLFOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3S/c1-22-12-14-10-18(15-6-8-17(21)9-7-15)23(13-14)27(24,25)20-11-16-4-2-3-5-19(16)26-20/h2-11,13,22H,12H2,1H3.
What are the key properties of 1-[1-(1-benzofuran-2-ylsulfonyl)-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine?
1-[1-(1-benzofuran-2-ylsulfonyl)-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine has a molecular weight of 384.43 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzofuran-2-ylsulfonyl)-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 72948789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).