4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole

C28H33Cl2N3O3S — CID 161188364

IUPAC4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole
SMILESCn1cnc(S(=O)(=O)CCCOc2ccc3c(c2)C(Cc2ccc(Cl)c(Cl)c2)C(N2CCCC2)CC3)c1
InChIInChI=1S/C28H33Cl2N3O3S/c1-32-18-28(31-19-32)37(34,35)14-4-13-36-22-8-6-21-7-10-27(33-11-2-3-12-33)24(23(21)17-22)15-20-5-9-25(29)26(30)16-20/h5-6,8-9,16-19,24,27H,2-4,7,10-15H2,1H3
InChIKeyUTJQQDAXIQGELI-UHFFFAOYSA-N
MW562.56 g/mol
LogP5.71
Rot. Bonds9

About 4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole

4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole (PubChem CID 161188364) has the molecular formula C28H33Cl2N3O3S and a molecular weight of 562.56 g/mol. Its IUPAC name is 4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole.

Molecular Properties

Compound Name4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole
PubChem CID161188364
Molecular FormulaC28H33Cl2N3O3S
Molecular Weight562.56 g/mol
Exact Mass561.16
IUPAC Name4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole
SMILESCn1cnc(S(=O)(=O)CCCOc2ccc3c(c2)C(Cc2ccc(Cl)c(Cl)c2)C(N2CCCC2)CC3)c1
InChIInChI=1S/C28H33Cl2N3O3S/c1-32-18-28(31-19-32)37(34,35)14-4-13-36-22-8-6-21-7-10-27(33-11-2-3-12-33)24(23(21)17-22)15-20-5-9-25(29)26(30)16-20/h5-6,8-9,16-19,24,27H,2-4,7,10-15H2,1H3
InChIKeyUTJQQDAXIQGELI-UHFFFAOYSA-N
XLogP5.71
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.56
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[7-(azetidin-1-yl)-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole;hydrochloride
CID 160821680
7-[3-(1-methylimidazol-4-yl)sulfonylpropoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 159552131
N-[2-[[8-[(3-chlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide
CID 59547811
1-[(3,4-dichlorophenyl)methyl]-7-(3-propan-2-ylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 158713128
N-[2-[[7-(azetidin-1-yl)-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 57487165
1-[(3,4-dichlorophenyl)methyl]-7-(3-pentylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 158894025
7-[3-(2-cyclopropylethylsulfonyl)propoxy]-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 159693298
1-[(3,4-dichlorophenyl)methyl]-7-[3-(2-ethoxyethylsulfonyl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 158126424
N-[2-[[7-(azetidin-1-yl)-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-2-methyl-3,4-dihydropyrazole-4-sulfonamide
CID 163608733
ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[3-(1-methylpyrazol-4-yl)sulfonylpropoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 148703778
1-[1-[(3-chlorophenyl)methyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]azetidine
CID 59547808
2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-[dihydroxy-(1-methylpyrrol-3-yl)-λ4-sulfanyl]ethanamine
CID 91060824

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole?
The IUPAC name of 4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole (CID 161188364) is 4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole.
What is the SMILES notation for 4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole?
The canonical SMILES for 4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole is Cn1cnc(S(=O)(=O)CCCOc2ccc3c(c2)C(Cc2ccc(Cl)c(Cl)c2)C(N2CCCC2)CC3)c1.
What is the InChIKey of 4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole?
The InChIKey is UTJQQDAXIQGELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2N3O3S/c1-32-18-28(31-19-32)37(34,35)14-4-13-36-22-8-6-21-7-10-27(33-11-2-3-12-33)24(23(21)17-22)15-20-5-9-25(29)26(30)16-20/h5-6,8-9,16-19,24,27H,2-4,7,10-15H2,1H3.
What are the key properties of 4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole?
4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole has a molecular weight of 562.56 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole is sourced from PubChem (CID 161188364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).