methyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carbonyl]amino]benzoate

C36H40N6O6S — CID 134085130

IUPACmethyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCN(S(=O)(=O)c3cccc4c(N(C)C)cccc34)C(C(=O)N3CCN(c4ccccc4)CC3)C2)cc1
InChIInChI=1S/C36H40N6O6S/c1-38(2)31-13-7-12-30-29(31)11-8-14-33(30)49(46,47)42-24-23-41(36(45)37-27-17-15-26(16-18-27)35(44)48-3)25-32(42)34(43)40-21-19-39(20-22-40)28-9-5-4-6-10-28/h4-18,32H,19-25H2,1-3H3,(H,37,45)
InChIKeyVDWYSCUITPHEKK-UHFFFAOYSA-N
MW684.82 g/mol
LogP3.95
Rot. Bonds7

About methyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carbonyl]amino]benzoate

methyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carbonyl]amino]benzoate (PubChem CID 134085130) has the molecular formula C36H40N6O6S and a molecular weight of 684.82 g/mol. Its IUPAC name is methyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carbonyl]amino]benzoate
PubChem CID134085130
Molecular FormulaC36H40N6O6S
Molecular Weight684.82 g/mol
Exact Mass684.27
IUPAC Namemethyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCN(S(=O)(=O)c3cccc4c(N(C)C)cccc34)C(C(=O)N3CCN(c4ccccc4)CC3)C2)cc1
InChIInChI=1S/C36H40N6O6S/c1-38(2)31-13-7-12-30-29(31)11-8-14-33(30)49(46,47)42-24-23-41(36(45)37-27-17-15-26(16-18-27)35(44)48-3)25-32(42)34(43)40-21-19-39(20-22-40)28-9-5-4-6-10-28/h4-18,32H,19-25H2,1-3H3,(H,37,45)
InChIKeyVDWYSCUITPHEKK-UHFFFAOYSA-N
XLogP3.95
TPSA122.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.82
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate
CID 134085153
4-(4-chlorophenyl)sulfonyl-N-(4-methylphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide
CID 134085061
methyl 4-[[4-[4-(dimethylamino)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 113114384
N-(4-ethoxyphenyl)-3-(morpholine-4-carbonyl)-4-naphthalen-1-ylsulfonylpiperazine-1-carboxamide
CID 134085239
4-(4-cyanophenyl)sulfonyl-N-(4-methylphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide
CID 134085066
4-(4-cyanophenyl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide
CID 134085078
4-(5-chlorothiophen-2-yl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide
CID 134085076
(2S,4S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 93483066
1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-(methylsulfamoylmethyl)pyrrolidine-2-carboxylic acid
CID 134350604
methyl 4-[4-[(4-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113631
methyl 4-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113114382
methyl 4-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino]benzoate
CID 17407026

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carbonyl]amino]benzoate (CID 134085130) is methyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N2CCN(S(=O)(=O)c3cccc4c(N(C)C)cccc34)C(C(=O)N3CCN(c4ccccc4)CC3)C2)cc1.
What is the InChIKey of methyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carbonyl]amino]benzoate?
The InChIKey is VDWYSCUITPHEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6O6S/c1-38(2)31-13-7-12-30-29(31)11-8-14-33(30)49(46,47)42-24-23-41(36(45)37-27-17-15-26(16-18-27)35(44)48-3)25-32(42)34(43)40-21-19-39(20-22-40)28-9-5-4-6-10-28/h4-18,32H,19-25H2,1-3H3,(H,37,45).
What are the key properties of methyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carbonyl]amino]benzoate?
methyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carbonyl]amino]benzoate has a molecular weight of 684.82 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 134085130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).