copper;N-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide;diacetate

C27H41CuN3O8S — CID 139152306

IUPACcopper;N-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].Cc1ccc(S(=O)(=O)NCCC(C)(C2=N[C@@H](C(C)C)CO2)C2=N[C@@H](C(C)C)CO2)cc1.[Cu+2]
InChIInChI=1S/C23H35N3O4S.2C2H4O2.Cu/c1-15(2)19-13-29-21(25-19)23(6,22-26-20(14-30-22)16(3)4)11-12-24-31(27,28)18-9-7-17(5)8-10-18;2*1-2(3)4;/h7-10,15-16,19-20,24H,11-14H2,1-6H3;2*1H3,(H,3,4);/q;;;+2/p-2/t19-,20-;;;/m1.../s1
InChIKeyOOFHVACDBUCORD-IFLAXXRLSA-L
MW631.25 g/mol
LogP1.09
Rot. Bonds9

About copper;N-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide;diacetate

copper;N-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide;diacetate (PubChem CID 139152306) has the molecular formula C27H41CuN3O8S and a molecular weight of 631.25 g/mol. Its IUPAC name is copper;N-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide;diacetate.

Molecular Properties

Compound Namecopper;N-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide;diacetate
PubChem CID139152306
Molecular FormulaC27H41CuN3O8S
Molecular Weight631.25 g/mol
Exact Mass630.19
IUPAC Namecopper;N-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].Cc1ccc(S(=O)(=O)NCCC(C)(C2=N[C@@H](C(C)C)CO2)C2=N[C@@H](C(C)C)CO2)cc1.[Cu+2]
InChIInChI=1S/C23H35N3O4S.2C2H4O2.Cu/c1-15(2)19-13-29-21(25-19)23(6,22-26-20(14-30-22)16(3)4)11-12-24-31(27,28)18-9-7-17(5)8-10-18;2*1-2(3)4;/h7-10,15-16,19-20,24H,11-14H2,1-6H3;2*1H3,(H,3,4);/q;;;+2/p-2/t19-,20-;;;/m1.../s1
InChIKeyOOFHVACDBUCORD-IFLAXXRLSA-L
XLogP1.09
TPSA169.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.25
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of copper;N-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide;diacetate?
The IUPAC name of copper;N-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide;diacetate (CID 139152306) is copper;N-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide;diacetate.
What is the SMILES notation for copper;N-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide;diacetate?
The canonical SMILES for copper;N-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide;diacetate is CC(=O)[O-].CC(=O)[O-].Cc1ccc(S(=O)(=O)NCCC(C)(C2=N[C@@H](C(C)C)CO2)C2=N[C@@H](C(C)C)CO2)cc1.[Cu+2].
What is the InChIKey of copper;N-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide;diacetate?
The InChIKey is OOFHVACDBUCORD-IFLAXXRLSA-L. The full InChI is InChI=1S/C23H35N3O4S.2C2H4O2.Cu/c1-15(2)19-13-29-21(25-19)23(6,22-26-20(14-30-22)16(3)4)11-12-24-31(27,28)18-9-7-17(5)8-10-18;2*1-2(3)4;/h7-10,15-16,19-20,24H,11-14H2,1-6H3;2*1H3,(H,3,4);/q;;;+2/p-2/t19-,20-;;;/m1.../s1.
What are the key properties of copper;N-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide;diacetate?
copper;N-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide;diacetate has a molecular weight of 631.25 g/mol, XLogP of 1.09, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper;N-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide;diacetate is sourced from PubChem (CID 139152306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).