methyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate

C31H37N5O7S — CID 134085153

IUPACmethyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCN(S(=O)(=O)c3cccc4c(N(C)C)cccc34)C(C(=O)NCC3CCCO3)C2)cc1
InChIInChI=1S/C31H37N5O7S/c1-34(2)26-10-4-9-25-24(26)8-5-11-28(25)44(40,41)36-17-16-35(20-27(36)29(37)32-19-23-7-6-18-43-23)31(39)33-22-14-12-21(13-15-22)30(38)42-3/h4-5,8-15,23,27H,6-7,16-20H2,1-3H3,(H,32,37)(H,33,39)
InChIKeyJMOGNHCBYQFOIH-UHFFFAOYSA-N
MW623.73 g/mol
LogP2.89
Rot. Bonds8

About methyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate

methyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate (PubChem CID 134085153) has the molecular formula C31H37N5O7S and a molecular weight of 623.73 g/mol. Its IUPAC name is methyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate
PubChem CID134085153
Molecular FormulaC31H37N5O7S
Molecular Weight623.73 g/mol
Exact Mass623.24
IUPAC Namemethyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCN(S(=O)(=O)c3cccc4c(N(C)C)cccc34)C(C(=O)NCC3CCCO3)C2)cc1
InChIInChI=1S/C31H37N5O7S/c1-34(2)26-10-4-9-25-24(26)8-5-11-28(25)44(40,41)36-17-16-35(20-27(36)29(37)32-19-23-7-6-18-43-23)31(39)33-22-14-12-21(13-15-22)30(38)42-3/h4-5,8-15,23,27H,6-7,16-20H2,1-3H3,(H,32,37)(H,33,39)
InChIKeyJMOGNHCBYQFOIH-UHFFFAOYSA-N
XLogP2.89
TPSA137.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.73
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate
CID 134085186
1-N-(4-methylphenyl)-3-N-(oxolan-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 134085134
methyl 4-[[(2S)-2-ethylmorpholine-4-carbonyl]amino]benzoate
CID 95160013
methyl 4-[[(2R)-2-ethylmorpholine-4-carbonyl]amino]benzoate
CID 94878692
1-N-(4-fluorophenyl)-4-(4-methoxybenzoyl)-3-N-(oxolan-2-ylmethyl)piperazine-1,3-dicarboxamide
CID 134085344
methyl 4-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate
CID 134085049
methyl 4-[[4-(4-fluorophenyl)sulfonyl-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate
CID 134085045
methyl 4-[[2,2-dimethyl-3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate
CID 108960123
(2R)-1-N-(4-ethoxyphenyl)-2-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-1,2-dicarboxamide
CID 1443229
methyl 4-[[1-(oxolan-2-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 108973348
(3S)-3-N-[[(2S)-oxolan-2-yl]methyl]-1-N-[4-(propylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
CID 92900237
1-N-(4-fluorophenyl)-2-N-(oxolan-2-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]piperazine-1,2,4-tricarboxamide
CID 134085417

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate (CID 134085153) is methyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N2CCN(S(=O)(=O)c3cccc4c(N(C)C)cccc34)C(C(=O)NCC3CCCO3)C2)cc1.
What is the InChIKey of methyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate?
The InChIKey is JMOGNHCBYQFOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O7S/c1-34(2)26-10-4-9-25-24(26)8-5-11-28(25)44(40,41)36-17-16-35(20-27(36)29(37)32-19-23-7-6-18-43-23)31(39)33-22-14-12-21(13-15-22)30(38)42-3/h4-5,8-15,23,27H,6-7,16-20H2,1-3H3,(H,32,37)(H,33,39).
What are the key properties of methyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate?
methyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate has a molecular weight of 623.73 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 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-(oxolan-2-ylmethylcarbamoyl)piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 134085153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).