methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylcarbamoyl]benzoate

C21H25N3O5S — CID 108736156

IUPACmethyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C21H25N3O5S/c1-23-10-12-24(13-11-23)30(27,28)19-8-6-16(7-9-19)15-22-20(25)17-4-3-5-18(14-17)21(26)29-2/h3-9,14H,10-13,15H2,1-2H3,(H,22,25)
InChIKeyKPYFJNPXKDANMB-UHFFFAOYSA-N
MW431.51 g/mol
LogP1.34
Rot. Bonds6

About methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylcarbamoyl]benzoate

methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylcarbamoyl]benzoate (PubChem CID 108736156) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylcarbamoyl]benzoate
PubChem CID108736156
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Namemethyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C21H25N3O5S/c1-23-10-12-24(13-11-23)30(27,28)19-8-6-16(7-9-19)15-22-20(25)17-4-3-5-18(14-17)21(26)29-2/h3-9,14H,10-13,15H2,1-2H3,(H,22,25)
InChIKeyKPYFJNPXKDANMB-UHFFFAOYSA-N
XLogP1.34
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]benzoate
CID 17175247
3-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108759230
3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide
CID 108736122
3-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
CID 50946670
3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-4-nitrobenzamide
CID 108736073
3-fluoro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 17248733
3-amino-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 119735910
N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-2-naphthalen-1-ylacetamide
CID 108736162
N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 53286046
2-chloro-6-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide
CID 108736084
2-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-nitrobenzamide
CID 108736154
3-cyano-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108736275

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylcarbamoyl]benzoate (CID 108736156) is methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylcarbamoyl]benzoate is COC(=O)c1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1.
What is the InChIKey of methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylcarbamoyl]benzoate?
The InChIKey is KPYFJNPXKDANMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-23-10-12-24(13-11-23)30(27,28)19-8-6-16(7-9-19)15-22-20(25)17-4-3-5-18(14-17)21(26)29-2/h3-9,14H,10-13,15H2,1-2H3,(H,22,25).
What are the key properties of methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylcarbamoyl]benzoate?
methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylcarbamoyl]benzoate has a molecular weight of 431.51 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylcarbamoyl]benzoate is sourced from PubChem (CID 108736156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).