tert-butyl 4-[4-cyano-2-(3,5-dichloro-N-methylanilino)phenyl]sulfonylpiperazine-1-carboxylate

C23H26Cl2N4O4S — CID 90995513

IUPACtert-butyl 4-[4-cyano-2-(3,5-dichloro-N-methylanilino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCN(c1cc(Cl)cc(Cl)c1)c1cc(C#N)ccc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H26Cl2N4O4S/c1-23(2,3)33-22(30)28-7-9-29(10-8-28)34(31,32)21-6-5-16(15-26)11-20(21)27(4)19-13-17(24)12-18(25)14-19/h5-6,11-14H,7-10H2,1-4H3
InChIKeyQWMKKNBHGVWNPV-UHFFFAOYSA-N
MW525.46 g/mol
LogP4.87
Rot. Bonds4

About tert-butyl 4-[4-cyano-2-(3,5-dichloro-N-methylanilino)phenyl]sulfonylpiperazine-1-carboxylate

tert-butyl 4-[4-cyano-2-(3,5-dichloro-N-methylanilino)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 90995513) has the molecular formula C23H26Cl2N4O4S and a molecular weight of 525.46 g/mol. Its IUPAC name is tert-butyl 4-[4-cyano-2-(3,5-dichloro-N-methylanilino)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-cyano-2-(3,5-dichloro-N-methylanilino)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID90995513
Molecular FormulaC23H26Cl2N4O4S
Molecular Weight525.46 g/mol
Exact Mass524.11
IUPAC Nametert-butyl 4-[4-cyano-2-(3,5-dichloro-N-methylanilino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCN(c1cc(Cl)cc(Cl)c1)c1cc(C#N)ccc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H26Cl2N4O4S/c1-23(2,3)33-22(30)28-7-9-29(10-8-28)34(31,32)21-6-5-16(15-26)11-20(21)27(4)19-13-17(24)12-18(25)14-19/h5-6,11-14H,7-10H2,1-4H3
InChIKeyQWMKKNBHGVWNPV-UHFFFAOYSA-N
XLogP4.87
TPSA93.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.46
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-cyano-2-(3,5-dichloro-N-methylanilino)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-cyano-2-(3,5-dichloro-N-methylanilino)phenyl]sulfonylpiperazine-1-carboxylate (CID 90995513) is tert-butyl 4-[4-cyano-2-(3,5-dichloro-N-methylanilino)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-cyano-2-(3,5-dichloro-N-methylanilino)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-cyano-2-(3,5-dichloro-N-methylanilino)phenyl]sulfonylpiperazine-1-carboxylate is CN(c1cc(Cl)cc(Cl)c1)c1cc(C#N)ccc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-cyano-2-(3,5-dichloro-N-methylanilino)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is QWMKKNBHGVWNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4O4S/c1-23(2,3)33-22(30)28-7-9-29(10-8-28)34(31,32)21-6-5-16(15-26)11-20(21)27(4)19-13-17(24)12-18(25)14-19/h5-6,11-14H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-[4-cyano-2-(3,5-dichloro-N-methylanilino)phenyl]sulfonylpiperazine-1-carboxylate?
tert-butyl 4-[4-cyano-2-(3,5-dichloro-N-methylanilino)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 525.46 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-cyano-2-(3,5-dichloro-N-methylanilino)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 90995513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).