N-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide

C24H27ClN4O2S — CID 66741738

IUPACN-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2cccc(Cl)c2)C(N2CCC2)C3)c1
InChIInChI=1S/C24H27ClN4O2S/c1-28-15-24(26-16-28)32(30,31)27-14-18-6-7-19-13-23(29-8-3-9-29)22(21(19)12-18)11-17-4-2-5-20(25)10-17/h2,4-7,10,12,15-16,22-23,27H,3,8-9,11,13-14H2,1H3
InChIKeyQSNVSJWHBNJVHJ-UHFFFAOYSA-N
MW471.03 g/mol
LogP3.51
Rot. Bonds7

About N-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide

N-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide (PubChem CID 66741738) has the molecular formula C24H27ClN4O2S and a molecular weight of 471.03 g/mol. Its IUPAC name is N-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide
PubChem CID66741738
Molecular FormulaC24H27ClN4O2S
Molecular Weight471.03 g/mol
Exact Mass470.15
IUPAC NameN-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2cccc(Cl)c2)C(N2CCC2)C3)c1
InChIInChI=1S/C24H27ClN4O2S/c1-28-15-24(26-16-28)32(30,31)27-14-18-6-7-19-13-23(29-8-3-9-29)22(21(19)12-18)11-17-4-2-5-20(25)10-17/h2,4-7,10,12,15-16,22-23,27H,3,8-9,11,13-14H2,1H3
InChIKeyQSNVSJWHBNJVHJ-UHFFFAOYSA-N
XLogP3.51
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.03
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
N-[2-[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide
CID 56656544
N-[2-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide
CID 56656167
3-[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine
CID 56836984
N-[3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl]-1-methylimidazole-4-sulfonamide
CID 118023104
N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide
CID 159662109
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
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-methylimidazole-4-sulfonamide;hydrochloride
CID 120724092
N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 56656376
4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole
CID 161188364
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
N-[2-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 66740762

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide (CID 66741738) is N-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2cccc(Cl)c2)C(N2CCC2)C3)c1.
What is the InChIKey of N-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is QSNVSJWHBNJVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2S/c1-28-15-24(26-16-28)32(30,31)27-14-18-6-7-19-13-23(29-8-3-9-29)22(21(19)12-18)11-17-4-2-5-20(25)10-17/h2,4-7,10,12,15-16,22-23,27H,3,8-9,11,13-14H2,1H3.
What are the key properties of N-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide?
N-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 471.03 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 66741738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).