benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate

C20H23N3O7S — CID 5289389

IUPACbenzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C20H23N3O7S/c1-29-16-7-9-17(10-8-16)31(27,28)23-12-11-22(13-18(23)19(24)21-26)20(25)30-14-15-5-3-2-4-6-15/h2-10,18,26H,11-14H2,1H3,(H,21,24)/t18-/m1/s1
InChIKeyDNGGPLKVDUPXFN-GOSISDBHSA-N
MW449.49 g/mol
LogP1.21
Rot. Bonds6

About benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate

benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 5289389) has the molecular formula C20H23N3O7S and a molecular weight of 449.49 g/mol. Its IUPAC name is benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
PubChem CID5289389
Molecular FormulaC20H23N3O7S
Molecular Weight449.49 g/mol
Exact Mass449.13
IUPAC Namebenzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C20H23N3O7S/c1-29-16-7-9-17(10-8-16)31(27,28)23-12-11-22(13-18(23)19(24)21-26)20(25)30-14-15-5-3-2-4-6-15/h2-10,18,26H,11-14H2,1H3,(H,21,24)/t18-/m1/s1
InChIKeyDNGGPLKVDUPXFN-GOSISDBHSA-N
XLogP1.21
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate (CID 5289389) is benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate is COc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)C[C@@H]2C(=O)NO)cc1.
What is the InChIKey of benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is DNGGPLKVDUPXFN-GOSISDBHSA-N. The full InChI is InChI=1S/C20H23N3O7S/c1-29-16-7-9-17(10-8-16)31(27,28)23-12-11-22(13-18(23)19(24)21-26)20(25)30-14-15-5-3-2-4-6-15/h2-10,18,26H,11-14H2,1H3,(H,21,24)/t18-/m1/s1.
What are the key properties of benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate?
benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 449.49 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 5289389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).