N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide

C24H29N2O3S+ — CID 7525678

IUPACN-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC[C@@H](c2ccco2)[NH+]2CCc3ccccc3C2)c(C)c1
InChIInChI=1S/C24H28N2O3S/c1-17-13-18(2)24(19(3)14-17)30(27,28)25-15-22(23-9-6-12-29-23)26-11-10-20-7-4-5-8-21(20)16-26/h4-9,12-14,22,25H,10-11,15-16H2,1-3H3/p+1/t22-/m0/s1
InChIKeyOWGGGYQYPAXKBI-QFIPXVFZSA-O
MW425.57 g/mol
LogP2.87
Rot. Bonds6

About N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide

N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 7525678) has the molecular formula C24H29N2O3S+ and a molecular weight of 425.57 g/mol. Its IUPAC name is N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID7525678
Molecular FormulaC24H29N2O3S+
Molecular Weight425.57 g/mol
Exact Mass425.19
IUPAC NameN-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC[C@@H](c2ccco2)[NH+]2CCc3ccccc3C2)c(C)c1
InChIInChI=1S/C24H28N2O3S/c1-17-13-18(2)24(19(3)14-17)30(27,28)25-15-22(23-9-6-12-29-23)26-11-10-20-7-4-5-8-21(20)16-26/h4-9,12-14,22,25H,10-11,15-16H2,1-3H3/p+1/t22-/m0/s1
InChIKeyOWGGGYQYPAXKBI-QFIPXVFZSA-O
XLogP2.87
TPSA63.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]ethanesulfonamide
CID 7525676
N'-(3,5-dimethylphenyl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]oxamide
CID 7525836
N'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-methyloxamide
CID 7525804
N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-methylbutanamide
CID 7525522
2-[[2-[[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium
CID 7525732
N'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide
CID 7525756
2-(4-acetylpiperazin-1-yl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2-oxoacetamide
CID 7525888
N-[(2R)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 40774908
N-[2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 16829630
N'-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-(2-morpholin-4-ium-4-ylethyl)oxamide
CID 7525758
N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-nitrobenzamide
CID 7525472
2,5-difluoro-N-[(2R)-2-(furan-2-yl)-2-morpholin-4-ium-4-ylethyl]benzenesulfonamide
CID 7243454

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide (CID 7525678) is N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC[C@@H](c2ccco2)[NH+]2CCc3ccccc3C2)c(C)c1.
What is the InChIKey of N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is OWGGGYQYPAXKBI-QFIPXVFZSA-O. The full InChI is InChI=1S/C24H28N2O3S/c1-17-13-18(2)24(19(3)14-17)30(27,28)25-15-22(23-9-6-12-29-23)26-11-10-20-7-4-5-8-21(20)16-26/h4-9,12-14,22,25H,10-11,15-16H2,1-3H3/p+1/t22-/m0/s1.
What are the key properties of N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide?
N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 425.57 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 7525678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).