tert-butyl 4-[5-cyano-2-(3,5-dichloroanilino)phenyl]sulfonylpiperazine-1-carboxylate;ethane

C24H30Cl2N4O4S — CID 142219070

IUPACtert-butyl 4-[5-cyano-2-(3,5-dichloroanilino)phenyl]sulfonylpiperazine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(C#N)ccc2Nc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C22H24Cl2N4O4S.C2H6/c1-22(2,3)32-21(29)27-6-8-28(9-7-27)33(30,31)20-10-15(14-25)4-5-19(20)26-18-12-16(23)11-17(24)13-18;1-2/h4-5,10-13,26H,6-9H2,1-3H3;1-2H3
InChIKeyWGGSVTNZWUXWDD-UHFFFAOYSA-N
MW541.50 g/mol
LogP5.88
Rot. Bonds4

About tert-butyl 4-[5-cyano-2-(3,5-dichloroanilino)phenyl]sulfonylpiperazine-1-carboxylate;ethane

tert-butyl 4-[5-cyano-2-(3,5-dichloroanilino)phenyl]sulfonylpiperazine-1-carboxylate;ethane (PubChem CID 142219070) has the molecular formula C24H30Cl2N4O4S and a molecular weight of 541.50 g/mol. Its IUPAC name is tert-butyl 4-[5-cyano-2-(3,5-dichloroanilino)phenyl]sulfonylpiperazine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[5-cyano-2-(3,5-dichloroanilino)phenyl]sulfonylpiperazine-1-carboxylate;ethane
PubChem CID142219070
Molecular FormulaC24H30Cl2N4O4S
Molecular Weight541.50 g/mol
Exact Mass540.14
IUPAC Nametert-butyl 4-[5-cyano-2-(3,5-dichloroanilino)phenyl]sulfonylpiperazine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(C#N)ccc2Nc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C22H24Cl2N4O4S.C2H6/c1-22(2,3)32-21(29)27-6-8-28(9-7-27)33(30,31)20-10-15(14-25)4-5-19(20)26-18-12-16(23)11-17(24)13-18;1-2/h4-5,10-13,26H,6-9H2,1-3H3;1-2H3
InChIKeyWGGSVTNZWUXWDD-UHFFFAOYSA-N
XLogP5.88
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.50
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-cyano-2-(3,5-dichloroanilino)phenyl]sulfonylpiperazine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[5-cyano-2-(3,5-dichloroanilino)phenyl]sulfonylpiperazine-1-carboxylate;ethane (CID 142219070) is tert-butyl 4-[5-cyano-2-(3,5-dichloroanilino)phenyl]sulfonylpiperazine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[5-cyano-2-(3,5-dichloroanilino)phenyl]sulfonylpiperazine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[5-cyano-2-(3,5-dichloroanilino)phenyl]sulfonylpiperazine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(C#N)ccc2Nc2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[5-cyano-2-(3,5-dichloroanilino)phenyl]sulfonylpiperazine-1-carboxylate;ethane?
The InChIKey is WGGSVTNZWUXWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O4S.C2H6/c1-22(2,3)32-21(29)27-6-8-28(9-7-27)33(30,31)20-10-15(14-25)4-5-19(20)26-18-12-16(23)11-17(24)13-18;1-2/h4-5,10-13,26H,6-9H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 4-[5-cyano-2-(3,5-dichloroanilino)phenyl]sulfonylpiperazine-1-carboxylate;ethane?
tert-butyl 4-[5-cyano-2-(3,5-dichloroanilino)phenyl]sulfonylpiperazine-1-carboxylate;ethane has a molecular weight of 541.50 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-cyano-2-(3,5-dichloroanilino)phenyl]sulfonylpiperazine-1-carboxylate;ethane is sourced from PubChem (CID 142219070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).