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

C16H23N3O7S2 — CID 155550626

IUPACmethyl (2R,3S)-1-methylsulfonyl-5-oxo-4-propan-2-yl-3-(4-sulfamoylphenyl)piperazine-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccc(S(N)(=O)=O)cc2)N(C(C)C)C(=O)CN1S(C)(=O)=O
InChIInChI=1S/C16H23N3O7S2/c1-10(2)19-13(20)9-18(27(4,22)23)15(16(21)26-3)14(19)11-5-7-12(8-6-11)28(17,24)25/h5-8,10,14-15H,9H2,1-4H3,(H2,17,24,25)/t14-,15+/m0/s1
InChIKeyBIXRWCJUESIJPO-LSDHHAIUSA-N
MW433.51 g/mol
LogP-0.57
Rot. Bonds5

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

methyl (2R,3S)-1-methylsulfonyl-5-oxo-4-propan-2-yl-3-(4-sulfamoylphenyl)piperazine-2-carboxylate (PubChem CID 155550626) has the molecular formula C16H23N3O7S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is methyl (2R,3S)-1-methylsulfonyl-5-oxo-4-propan-2-yl-3-(4-sulfamoylphenyl)piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-1-methylsulfonyl-5-oxo-4-propan-2-yl-3-(4-sulfamoylphenyl)piperazine-2-carboxylate
PubChem CID155550626
Molecular FormulaC16H23N3O7S2
Molecular Weight433.51 g/mol
Exact Mass433.10
IUPAC Namemethyl (2R,3S)-1-methylsulfonyl-5-oxo-4-propan-2-yl-3-(4-sulfamoylphenyl)piperazine-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccc(S(N)(=O)=O)cc2)N(C(C)C)C(=O)CN1S(C)(=O)=O
InChIInChI=1S/C16H23N3O7S2/c1-10(2)19-13(20)9-18(27(4,22)23)15(16(21)26-3)14(19)11-5-7-12(8-6-11)28(17,24)25/h5-8,10,14-15H,9H2,1-4H3,(H2,17,24,25)/t14-,15+/m0/s1
InChIKeyBIXRWCJUESIJPO-LSDHHAIUSA-N
XLogP-0.57
TPSA144.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-1-methylsulfonyl-5-oxo-4-propan-2-yl-3-(4-sulfamoylphenyl)piperazine-2-carboxylate?
The IUPAC name of methyl (2R,3S)-1-methylsulfonyl-5-oxo-4-propan-2-yl-3-(4-sulfamoylphenyl)piperazine-2-carboxylate (CID 155550626) is methyl (2R,3S)-1-methylsulfonyl-5-oxo-4-propan-2-yl-3-(4-sulfamoylphenyl)piperazine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-1-methylsulfonyl-5-oxo-4-propan-2-yl-3-(4-sulfamoylphenyl)piperazine-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-1-methylsulfonyl-5-oxo-4-propan-2-yl-3-(4-sulfamoylphenyl)piperazine-2-carboxylate is COC(=O)[C@H]1[C@H](c2ccc(S(N)(=O)=O)cc2)N(C(C)C)C(=O)CN1S(C)(=O)=O.
What is the InChIKey of methyl (2R,3S)-1-methylsulfonyl-5-oxo-4-propan-2-yl-3-(4-sulfamoylphenyl)piperazine-2-carboxylate?
The InChIKey is BIXRWCJUESIJPO-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H23N3O7S2/c1-10(2)19-13(20)9-18(27(4,22)23)15(16(21)26-3)14(19)11-5-7-12(8-6-11)28(17,24)25/h5-8,10,14-15H,9H2,1-4H3,(H2,17,24,25)/t14-,15+/m0/s1.
What are the key properties of methyl (2R,3S)-1-methylsulfonyl-5-oxo-4-propan-2-yl-3-(4-sulfamoylphenyl)piperazine-2-carboxylate?
methyl (2R,3S)-1-methylsulfonyl-5-oxo-4-propan-2-yl-3-(4-sulfamoylphenyl)piperazine-2-carboxylate has a molecular weight of 433.51 g/mol, XLogP of -0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-1-methylsulfonyl-5-oxo-4-propan-2-yl-3-(4-sulfamoylphenyl)piperazine-2-carboxylate is sourced from PubChem (CID 155550626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).