(2R)-4-acetyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(4-phenoxyphenyl)sulfonylpiperazine-2-carboxamide

C25H35N3O6SSi — CID 57162432

IUPAC(2R)-4-acetyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(4-phenoxyphenyl)sulfonylpiperazine-2-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](C(=O)NO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C25H35N3O6SSi/c1-19(29)27-16-17-28(23(18-27)24(30)26-34-36(5,6)25(2,3)4)35(31,32)22-14-12-21(13-15-22)33-20-10-8-7-9-11-20/h7-15,23H,16-18H2,1-6H3,(H,26,30)/t23-/m1/s1
InChIKeyDLAXEIPMTBLTLN-HSZRJFAPSA-N
MW533.72 g/mol
LogP3.75
Rot. Bonds7

About (2R)-4-acetyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(4-phenoxyphenyl)sulfonylpiperazine-2-carboxamide

(2R)-4-acetyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(4-phenoxyphenyl)sulfonylpiperazine-2-carboxamide (PubChem CID 57162432) has the molecular formula C25H35N3O6SSi and a molecular weight of 533.72 g/mol. Its IUPAC name is (2R)-4-acetyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(4-phenoxyphenyl)sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-acetyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(4-phenoxyphenyl)sulfonylpiperazine-2-carboxamide
PubChem CID57162432
Molecular FormulaC25H35N3O6SSi
Molecular Weight533.72 g/mol
Exact Mass533.20
IUPAC Name(2R)-4-acetyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(4-phenoxyphenyl)sulfonylpiperazine-2-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](C(=O)NO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C25H35N3O6SSi/c1-19(29)27-16-17-28(23(18-27)24(30)26-34-36(5,6)25(2,3)4)35(31,32)22-14-12-21(13-15-22)33-20-10-8-7-9-11-20/h7-15,23H,16-18H2,1-6H3,(H,26,30)/t23-/m1/s1
InChIKeyDLAXEIPMTBLTLN-HSZRJFAPSA-N
XLogP3.75
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.72
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-1-[4-(4-fluorophenoxy)phenyl]sulfonyl-N-hydroxypiperazine-2-carboxamide
CID 22592870
4-acetyl-N-[(4-phenoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 67409945
4-acetyl-1-[4-(4-fluorophenoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 140991391
4-acetyl-1-(4-pyridin-3-yloxyphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 67407732
4-acetyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid
CID 90713030
4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 22592903
4-acetyl-1-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 67408925
(2R)-4-acetyl-N-[(5-phenylthiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67408733
4-acetyl-1-[4-(methoxymethyl)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 91019493
1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]ethanone
CID 170409197
(2S)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid
CID 90816332
(2R)-4-acetyl-1-(4-cyclopropylphenyl)sulfonylpiperazine-2-carboxylic acid
CID 91157116

Frequently Asked Questions

What is the IUPAC name of (2R)-4-acetyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(4-phenoxyphenyl)sulfonylpiperazine-2-carboxamide?
The IUPAC name of (2R)-4-acetyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(4-phenoxyphenyl)sulfonylpiperazine-2-carboxamide (CID 57162432) is (2R)-4-acetyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(4-phenoxyphenyl)sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-4-acetyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(4-phenoxyphenyl)sulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-4-acetyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(4-phenoxyphenyl)sulfonylpiperazine-2-carboxamide is CC(=O)N1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](C(=O)NO[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (2R)-4-acetyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(4-phenoxyphenyl)sulfonylpiperazine-2-carboxamide?
The InChIKey is DLAXEIPMTBLTLN-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H35N3O6SSi/c1-19(29)27-16-17-28(23(18-27)24(30)26-34-36(5,6)25(2,3)4)35(31,32)22-14-12-21(13-15-22)33-20-10-8-7-9-11-20/h7-15,23H,16-18H2,1-6H3,(H,26,30)/t23-/m1/s1.
What are the key properties of (2R)-4-acetyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(4-phenoxyphenyl)sulfonylpiperazine-2-carboxamide?
(2R)-4-acetyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(4-phenoxyphenyl)sulfonylpiperazine-2-carboxamide has a molecular weight of 533.72 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-acetyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(4-phenoxyphenyl)sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 57162432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).