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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Related Compounds

CID 46936196
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CID 663739
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CID 4869668
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CID 44367430
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CID 155529984
CID 155529984
CID 155536876
CID 155536876
CID 17578657
CID 17578657
CID 446410
CID 446410
CID 11325007
CID 11325007
CID 15710276
CID 15710276
CID 10914941
CID 10914941
CID 11142135
CID 11142135

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).