5-[(4-bromophenyl)sulfonylmethyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]furan-2-carboxamide

C24H26BrN2O4S+ — CID 3312100

IUPAC5-[(4-bromophenyl)sulfonylmethyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]furan-2-carboxamide
SMILESO=C(NCCC[NH+]1CCc2ccccc2C1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1
InChIInChI=1S/C24H25BrN2O4S/c25-20-6-9-22(10-7-20)32(29,30)17-21-8-11-23(31-21)24(28)26-13-3-14-27-15-12-18-4-1-2-5-19(18)16-27/h1-2,4-11H,3,12-17H2,(H,26,28)/p+1
InChIKeyUWRRBCYZENRUDP-UHFFFAOYSA-O
MW518.45 g/mol
LogP2.78
Rot. Bonds8

About 5-[(4-bromophenyl)sulfonylmethyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]furan-2-carboxamide

5-[(4-bromophenyl)sulfonylmethyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]furan-2-carboxamide (PubChem CID 3312100) has the molecular formula C24H26BrN2O4S+ and a molecular weight of 518.45 g/mol. Its IUPAC name is 5-[(4-bromophenyl)sulfonylmethyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromophenyl)sulfonylmethyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]furan-2-carboxamide
PubChem CID3312100
Molecular FormulaC24H26BrN2O4S+
Molecular Weight518.45 g/mol
Exact Mass517.08
IUPAC Name5-[(4-bromophenyl)sulfonylmethyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]furan-2-carboxamide
SMILESO=C(NCCC[NH+]1CCc2ccccc2C1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1
InChIInChI=1S/C24H25BrN2O4S/c25-20-6-9-22(10-7-20)32(29,30)17-21-8-11-23(31-21)24(28)26-13-3-14-27-15-12-18-4-1-2-5-19(18)16-27/h1-2,4-11H,3,12-17H2,(H,26,28)/p+1
InChIKeyUWRRBCYZENRUDP-UHFFFAOYSA-O
XLogP2.78
TPSA80.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.45
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-5-[(4-bromophenyl)sulfonylmethyl]furan-2-carboxamide
CID 20859597
5-[(4-chlorophenyl)sulfonylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)furan-2-carboxamide
CID 4104659
5-[(4-bromophenyl)sulfonylmethyl]-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide
CID 3593665
5-(benzenesulfonylmethyl)-N-[4-(4-chlorophenoxy)butyl]furan-2-carboxamide
CID 24524461
5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 5123643
N-benzyl-5-[(4-methylphenyl)sulfonylmethyl]furan-2-carboxamide
CID 20859579
5-(benzenesulfonylmethyl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide
CID 51155551
5-[(3-methylphenyl)methylsulfonylmethyl]-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]furan-2-carboxamide
CID 4107780
[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-morpholin-4-ylmethanone
CID 5307553
3-[[5-(benzenesulfonylmethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid
CID 75429137
5-(benzenesulfonylmethyl)-N-[(5-ethylthiophen-2-yl)methyl]furan-2-carboxamide
CID 46466507
5-(benzenesulfonylmethyl)-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]furan-2-carboxamide
CID 55727924

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)sulfonylmethyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]furan-2-carboxamide?
The IUPAC name of 5-[(4-bromophenyl)sulfonylmethyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]furan-2-carboxamide (CID 3312100) is 5-[(4-bromophenyl)sulfonylmethyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-bromophenyl)sulfonylmethyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]furan-2-carboxamide?
The canonical SMILES for 5-[(4-bromophenyl)sulfonylmethyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]furan-2-carboxamide is O=C(NCCC[NH+]1CCc2ccccc2C1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1.
What is the InChIKey of 5-[(4-bromophenyl)sulfonylmethyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]furan-2-carboxamide?
The InChIKey is UWRRBCYZENRUDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25BrN2O4S/c25-20-6-9-22(10-7-20)32(29,30)17-21-8-11-23(31-21)24(28)26-13-3-14-27-15-12-18-4-1-2-5-19(18)16-27/h1-2,4-11H,3,12-17H2,(H,26,28)/p+1.
What are the key properties of 5-[(4-bromophenyl)sulfonylmethyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]furan-2-carboxamide?
5-[(4-bromophenyl)sulfonylmethyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]furan-2-carboxamide has a molecular weight of 518.45 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)sulfonylmethyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]furan-2-carboxamide is sourced from PubChem (CID 3312100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).