N-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-1-methylimidazole-4-sulfonamide

C24H27ClN4O2S — CID 58246221

IUPACN-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCc2ccc3c(c2)C(C2(c4ccc(Cl)cc4)CCC2)NCC3)c1
InChIInChI=1S/C24H27ClN4O2S/c1-29-15-22(27-16-29)32(30,31)28-14-17-3-4-18-9-12-26-23(21(18)13-17)24(10-2-11-24)19-5-7-20(25)8-6-19/h3-8,13,15-16,23,26,28H,2,9-12,14H2,1H3
InChIKeyXWYNXWXBCGSYQJ-UHFFFAOYSA-N
MW471.03 g/mol
LogP3.86
Rot. Bonds6

About N-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-1-methylimidazole-4-sulfonamide

N-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-1-methylimidazole-4-sulfonamide (PubChem CID 58246221) has the molecular formula C24H27ClN4O2S and a molecular weight of 471.03 g/mol. Its IUPAC name is N-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-1-methylimidazole-4-sulfonamide
PubChem CID58246221
Molecular FormulaC24H27ClN4O2S
Molecular Weight471.03 g/mol
Exact Mass470.15
IUPAC NameN-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCc2ccc3c(c2)C(C2(c4ccc(Cl)cc4)CCC2)NCC3)c1
InChIInChI=1S/C24H27ClN4O2S/c1-29-15-22(27-16-29)32(30,31)28-14-17-3-4-18-9-12-26-23(21(18)13-17)24(10-2-11-24)19-5-7-20(25)8-6-19/h3-8,13,15-16,23,26,28H,2,9-12,14H2,1H3
InChIKeyXWYNXWXBCGSYQJ-UHFFFAOYSA-N
XLogP3.86
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.03
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-1-methylimidazole-4-sulfonamide (CID 58246221) is N-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)C(C2(c4ccc(Cl)cc4)CCC2)NCC3)c1.
What is the InChIKey of N-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is XWYNXWXBCGSYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2S/c1-29-15-22(27-16-29)32(30,31)28-14-17-3-4-18-9-12-26-23(21(18)13-17)24(10-2-11-24)19-5-7-20(25)8-6-19/h3-8,13,15-16,23,26,28H,2,9-12,14H2,1H3.
What are the key properties of N-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-1-methylimidazole-4-sulfonamide?
N-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 471.03 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 58246221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).