methyl (2R,3S)-3-(4-methylphenyl)-1-methylsulfonyl-5-oxo-4-(4-sulfamoylphenyl)piperazine-2-carboxylate

C20H23N3O7S2 — CID 155536876

IUPACmethyl (2R,3S)-3-(4-methylphenyl)-1-methylsulfonyl-5-oxo-4-(4-sulfamoylphenyl)piperazine-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccc(C)cc2)N(c2ccc(S(N)(=O)=O)cc2)C(=O)CN1S(C)(=O)=O
InChIInChI=1S/C20H23N3O7S2/c1-13-4-6-14(7-5-13)18-19(20(25)30-2)22(31(3,26)27)12-17(24)23(18)15-8-10-16(11-9-15)32(21,28)29/h4-11,18-19H,12H2,1-3H3,(H2,21,28,29)/t18-,19+/m0/s1
InChIKeyRUACOAMJVHCUGA-RBUKOAKNSA-N
MW481.55 g/mol
LogP0.53
Rot. Bonds5

About methyl (2R,3S)-3-(4-methylphenyl)-1-methylsulfonyl-5-oxo-4-(4-sulfamoylphenyl)piperazine-2-carboxylate

methyl (2R,3S)-3-(4-methylphenyl)-1-methylsulfonyl-5-oxo-4-(4-sulfamoylphenyl)piperazine-2-carboxylate (PubChem CID 155536876) has the molecular formula C20H23N3O7S2 and a molecular weight of 481.55 g/mol. Its IUPAC name is methyl (2R,3S)-3-(4-methylphenyl)-1-methylsulfonyl-5-oxo-4-(4-sulfamoylphenyl)piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-(4-methylphenyl)-1-methylsulfonyl-5-oxo-4-(4-sulfamoylphenyl)piperazine-2-carboxylate
PubChem CID155536876
Molecular FormulaC20H23N3O7S2
Molecular Weight481.55 g/mol
Exact Mass481.10
IUPAC Namemethyl (2R,3S)-3-(4-methylphenyl)-1-methylsulfonyl-5-oxo-4-(4-sulfamoylphenyl)piperazine-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccc(C)cc2)N(c2ccc(S(N)(=O)=O)cc2)C(=O)CN1S(C)(=O)=O
InChIInChI=1S/C20H23N3O7S2/c1-13-4-6-14(7-5-13)18-19(20(25)30-2)22(31(3,26)27)12-17(24)23(18)15-8-10-16(11-9-15)32(21,28)29/h4-11,18-19H,12H2,1-3H3,(H2,21,28,29)/t18-,19+/m0/s1
InChIKeyRUACOAMJVHCUGA-RBUKOAKNSA-N
XLogP0.53
TPSA144.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-(4-methylphenyl)-1-methylsulfonyl-5-oxo-4-(4-sulfamoylphenyl)piperazine-2-carboxylate?
The IUPAC name of methyl (2R,3S)-3-(4-methylphenyl)-1-methylsulfonyl-5-oxo-4-(4-sulfamoylphenyl)piperazine-2-carboxylate (CID 155536876) is methyl (2R,3S)-3-(4-methylphenyl)-1-methylsulfonyl-5-oxo-4-(4-sulfamoylphenyl)piperazine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-(4-methylphenyl)-1-methylsulfonyl-5-oxo-4-(4-sulfamoylphenyl)piperazine-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-(4-methylphenyl)-1-methylsulfonyl-5-oxo-4-(4-sulfamoylphenyl)piperazine-2-carboxylate is COC(=O)[C@H]1[C@H](c2ccc(C)cc2)N(c2ccc(S(N)(=O)=O)cc2)C(=O)CN1S(C)(=O)=O.
What is the InChIKey of methyl (2R,3S)-3-(4-methylphenyl)-1-methylsulfonyl-5-oxo-4-(4-sulfamoylphenyl)piperazine-2-carboxylate?
The InChIKey is RUACOAMJVHCUGA-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H23N3O7S2/c1-13-4-6-14(7-5-13)18-19(20(25)30-2)22(31(3,26)27)12-17(24)23(18)15-8-10-16(11-9-15)32(21,28)29/h4-11,18-19H,12H2,1-3H3,(H2,21,28,29)/t18-,19+/m0/s1.
What are the key properties of methyl (2R,3S)-3-(4-methylphenyl)-1-methylsulfonyl-5-oxo-4-(4-sulfamoylphenyl)piperazine-2-carboxylate?
methyl (2R,3S)-3-(4-methylphenyl)-1-methylsulfonyl-5-oxo-4-(4-sulfamoylphenyl)piperazine-2-carboxylate has a molecular weight of 481.55 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-(4-methylphenyl)-1-methylsulfonyl-5-oxo-4-(4-sulfamoylphenyl)piperazine-2-carboxylate is sourced from PubChem (CID 155536876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).