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

C20H23N3O5S — CID 17175247

IUPACmethyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C20H23N3O5S/c1-22-10-12-23(13-11-22)29(26,27)18-8-6-17(7-9-18)21-19(24)15-4-3-5-16(14-15)20(25)28-2/h3-9,14H,10-13H2,1-2H3,(H,21,24)
InChIKeyWCDOIYSUNDOUHQ-UHFFFAOYSA-N
MW417.49 g/mol
LogP1.66
Rot. Bonds5

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

methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]benzoate (PubChem CID 17175247) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]benzoate
PubChem CID17175247
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Namemethyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C20H23N3O5S/c1-22-10-12-23(13-11-22)29(26,27)18-8-6-17(7-9-18)21-19(24)15-4-3-5-16(14-15)20(25)28-2/h3-9,14H,10-13H2,1-2H3,(H,21,24)
InChIKeyWCDOIYSUNDOUHQ-UHFFFAOYSA-N
XLogP1.66
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylcarbamoyl]benzoate
CID 108736156
4-methoxy-3-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 99968279
methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]benzoate
CID 108743743
4-methoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 99968232
3-fluoro-4-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 37007638
N-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 30795599
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]furan-3-carboxamide
CID 34142457
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-4-propan-2-yloxybenzamide
CID 4951892
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-4-propan-2-ylbenzamide
CID 17177406
methyl 4-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]benzoate
CID 11394069
methyl 3-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate
CID 55413152

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]benzoate (CID 17175247) is methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1.
What is the InChIKey of methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]benzoate?
The InChIKey is WCDOIYSUNDOUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-22-10-12-23(13-11-22)29(26,27)18-8-6-17(7-9-18)21-19(24)15-4-3-5-16(14-15)20(25)28-2/h3-9,14H,10-13H2,1-2H3,(H,21,24).
What are the key properties of methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]benzoate?
methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]benzoate has a molecular weight of 417.49 g/mol, XLogP of 1.66, 5 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]carbamoyl]benzoate is sourced from PubChem (CID 17175247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).