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

C23H27ClN4O2S — CID 58246212

IUPACN-[[1-[2-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCc2ccc3c(c2)C(C(C)(C)c2ccc(Cl)cc2)NCC3)c1
InChIInChI=1S/C23H27ClN4O2S/c1-23(2,18-6-8-19(24)9-7-18)22-20-12-16(4-5-17(20)10-11-25-22)13-27-31(29,30)21-14-28(3)15-26-21/h4-9,12,14-15,22,25,27H,10-11,13H2,1-3H3
InChIKeyUJCCKAYBBRDEBK-UHFFFAOYSA-N
MW459.02 g/mol
LogP3.72
Rot. Bonds6

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

N-[[1-[2-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-1-methylimidazole-4-sulfonamide (PubChem CID 58246212) has the molecular formula C23H27ClN4O2S and a molecular weight of 459.02 g/mol. Its IUPAC name is N-[[1-[2-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[1-[2-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-1-methylimidazole-4-sulfonamide
PubChem CID58246212
Molecular FormulaC23H27ClN4O2S
Molecular Weight459.02 g/mol
Exact Mass458.15
IUPAC NameN-[[1-[2-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCc2ccc3c(c2)C(C(C)(C)c2ccc(Cl)cc2)NCC3)c1
InChIInChI=1S/C23H27ClN4O2S/c1-23(2,18-6-8-19(24)9-7-18)22-20-12-16(4-5-17(20)10-11-25-22)13-27-31(29,30)21-14-28(3)15-26-21/h4-9,12,14-15,22,25,27H,10-11,13H2,1-3H3
InChIKeyUJCCKAYBBRDEBK-UHFFFAOYSA-N
XLogP3.72
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.02
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[[1-[2-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-1-methylimidazole-4-sulfonamide (CID 58246212) is N-[[1-[2-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[[1-[2-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[[1-[2-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)C(C(C)(C)c2ccc(Cl)cc2)NCC3)c1.
What is the InChIKey of N-[[1-[2-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is UJCCKAYBBRDEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2S/c1-23(2,18-6-8-19(24)9-7-18)22-20-12-16(4-5-17(20)10-11-25-22)13-27-31(29,30)21-14-28(3)15-26-21/h4-9,12,14-15,22,25,27H,10-11,13H2,1-3H3.
What are the key properties of N-[[1-[2-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-1-methylimidazole-4-sulfonamide?
N-[[1-[2-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 459.02 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 58246212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).