methyl 2-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate

C19H20ClN3O5S — CID 2205590

IUPACmethyl 2-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H20ClN3O5S/c1-28-18(24)16-4-2-3-5-17(16)21-19(25)22-10-12-23(13-11-22)29(26,27)15-8-6-14(20)7-9-15/h2-9H,10-13H2,1H3,(H,21,25)
InChIKeyFSJFIKPXNSOQAC-UHFFFAOYSA-N
MW437.91 g/mol
LogP2.66
Rot. Bonds4

About methyl 2-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate

methyl 2-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate (PubChem CID 2205590) has the molecular formula C19H20ClN3O5S and a molecular weight of 437.91 g/mol. Its IUPAC name is methyl 2-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate
PubChem CID2205590
Molecular FormulaC19H20ClN3O5S
Molecular Weight437.91 g/mol
Exact Mass437.08
IUPAC Namemethyl 2-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H20ClN3O5S/c1-28-18(24)16-4-2-3-5-17(16)21-19(25)22-10-12-23(13-11-22)29(26,27)15-8-6-14(20)7-9-15/h2-9H,10-13H2,1H3,(H,21,25)
InChIKeyFSJFIKPXNSOQAC-UHFFFAOYSA-N
XLogP2.66
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate (CID 2205590) is methyl 2-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 2-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate?
The InChIKey is FSJFIKPXNSOQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O5S/c1-28-18(24)16-4-2-3-5-17(16)21-19(25)22-10-12-23(13-11-22)29(26,27)15-8-6-14(20)7-9-15/h2-9H,10-13H2,1H3,(H,21,25).
What are the key properties of methyl 2-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate?
methyl 2-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate has a molecular weight of 437.91 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 2205590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).