2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(1-methyl-2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]sulfonylbenzamide

C37H37ClN4O4S — CID 154289933

IUPAC2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(1-methyl-2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]sulfonylbenzamide
SMILESCC12CC(CN(c3ccc(S(=O)(=O)NC(=O)c4ccccc4N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)cc3)C1=O)C2
InChIInChI=1S/C37H37ClN4O4S/c1-37-22-26(23-37)24-42(36(37)44)30-14-16-31(17-15-30)47(45,46)39-35(43)33-8-4-5-9-34(33)41-20-18-40(19-21-41)25-28-6-2-3-7-32(28)27-10-12-29(38)13-11-27/h2-17,26H,18-25H2,1H3,(H,39,43)
InChIKeyJKHHZXPTOOPFAK-UHFFFAOYSA-N
MW669.25 g/mol
LogP6.21
Rot. Bonds8

About 2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(1-methyl-2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]sulfonylbenzamide

2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(1-methyl-2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]sulfonylbenzamide (PubChem CID 154289933) has the molecular formula C37H37ClN4O4S and a molecular weight of 669.25 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(1-methyl-2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(1-methyl-2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]sulfonylbenzamide
PubChem CID154289933
Molecular FormulaC37H37ClN4O4S
Molecular Weight669.25 g/mol
Exact Mass668.22
IUPAC Name2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(1-methyl-2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]sulfonylbenzamide
SMILESCC12CC(CN(c3ccc(S(=O)(=O)NC(=O)c4ccccc4N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)cc3)C1=O)C2
InChIInChI=1S/C37H37ClN4O4S/c1-37-22-26(23-37)24-42(36(37)44)30-14-16-31(17-15-30)47(45,46)39-35(43)33-8-4-5-9-34(33)41-20-18-40(19-21-41)25-28-6-2-3-7-32(28)27-10-12-29(38)13-11-27/h2-17,26H,18-25H2,1H3,(H,39,43)
InChIKeyJKHHZXPTOOPFAK-UHFFFAOYSA-N
XLogP6.21
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.25
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(1-methyl-2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]sulfonylbenzamide with MolForge

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Related Compounds

N-(4-amino-3-ethylsulfonylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 131976456
N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 131976472
N-(1-adamantylsulfonyl)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 70695487
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]benzamide
CID 57474896
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-(3-nitrophenyl)sulfonyl-2-phenylsulfanylbenzamide
CID 46842674
N-[4-amino-2-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 131976296
N-(benzenesulfonyl)-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide
CID 158400725
1-[[2-(4-chlorophenyl)phenyl]methyl]-4-(4-methylphenyl)piperazine
CID 130244404
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[1-[(3R)-1-(dimethylamino)-5-phenylsulfanylpentan-3-yl]benzimidazol-5-yl]sulfonylbenzamide
CID 131975482
1-(4-chlorophenyl)-4-[(2-phenylphenyl)methyl]piperazine
CID 71602582
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 140679036
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[2-(triazol-2-yl)ethylamino]phenyl]sulfonyl-2-phenoxybenzamide
CID 131976005

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(1-methyl-2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]sulfonylbenzamide?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(1-methyl-2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]sulfonylbenzamide (CID 154289933) is 2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(1-methyl-2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]sulfonylbenzamide.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(1-methyl-2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]sulfonylbenzamide?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(1-methyl-2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]sulfonylbenzamide is CC12CC(CN(c3ccc(S(=O)(=O)NC(=O)c4ccccc4N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)cc3)C1=O)C2.
What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(1-methyl-2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]sulfonylbenzamide?
The InChIKey is JKHHZXPTOOPFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClN4O4S/c1-37-22-26(23-37)24-42(36(37)44)30-14-16-31(17-15-30)47(45,46)39-35(43)33-8-4-5-9-34(33)41-20-18-40(19-21-41)25-28-6-2-3-7-32(28)27-10-12-29(38)13-11-27/h2-17,26H,18-25H2,1H3,(H,39,43).
What are the key properties of 2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(1-methyl-2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]sulfonylbenzamide?
2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(1-methyl-2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]sulfonylbenzamide has a molecular weight of 669.25 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(1-methyl-2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 154289933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).