tert-butyl 4-[6-cyano-6-(3,5-dichloro-N-methylanilino)cyclohexa-2,4-dien-1-yl]sulfonylpiperazine-1-carboxylate

C23H28Cl2N4O4S — CID 67548914

IUPACtert-butyl 4-[6-cyano-6-(3,5-dichloro-N-methylanilino)cyclohexa-2,4-dien-1-yl]sulfonylpiperazine-1-carboxylate
SMILESCN(c1cc(Cl)cc(Cl)c1)C1(C#N)C=CC=CC1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H28Cl2N4O4S/c1-22(2,3)33-21(30)28-9-11-29(12-10-28)34(31,32)20-7-5-6-8-23(20,16-26)27(4)19-14-17(24)13-18(25)15-19/h5-8,13-15,20H,9-12H2,1-4H3
InChIKeyYGPLEUSFCPCGDG-UHFFFAOYSA-N
MW527.47 g/mol
LogP4.07
Rot. Bonds4

About tert-butyl 4-[6-cyano-6-(3,5-dichloro-N-methylanilino)cyclohexa-2,4-dien-1-yl]sulfonylpiperazine-1-carboxylate

tert-butyl 4-[6-cyano-6-(3,5-dichloro-N-methylanilino)cyclohexa-2,4-dien-1-yl]sulfonylpiperazine-1-carboxylate (PubChem CID 67548914) has the molecular formula C23H28Cl2N4O4S and a molecular weight of 527.47 g/mol. Its IUPAC name is tert-butyl 4-[6-cyano-6-(3,5-dichloro-N-methylanilino)cyclohexa-2,4-dien-1-yl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-cyano-6-(3,5-dichloro-N-methylanilino)cyclohexa-2,4-dien-1-yl]sulfonylpiperazine-1-carboxylate
PubChem CID67548914
Molecular FormulaC23H28Cl2N4O4S
Molecular Weight527.47 g/mol
Exact Mass526.12
IUPAC Nametert-butyl 4-[6-cyano-6-(3,5-dichloro-N-methylanilino)cyclohexa-2,4-dien-1-yl]sulfonylpiperazine-1-carboxylate
SMILESCN(c1cc(Cl)cc(Cl)c1)C1(C#N)C=CC=CC1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H28Cl2N4O4S/c1-22(2,3)33-21(30)28-9-11-29(12-10-28)34(31,32)20-7-5-6-8-23(20,16-26)27(4)19-14-17(24)13-18(25)15-19/h5-8,13-15,20H,9-12H2,1-4H3
InChIKeyYGPLEUSFCPCGDG-UHFFFAOYSA-N
XLogP4.07
TPSA93.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.47
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[6-cyano-6-(3,5-dichloro-N-methylanilino)cyclohexa-2,4-dien-1-yl]sulfonylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-cyano-2-(3,5-dichloro-N-methylanilino)phenyl]sulfonylpiperazine-1-carboxylate
CID 90995513
tert-butyl 4-[5-cyano-2-(3,5-dichloroanilino)phenyl]sulfonylpiperazine-1-carboxylate;ethane
CID 142219070
tert-butyl 4-[2-(3,5-dichlorophenoxy)-5-(dimethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 59260784
tert-butyl 4-chlorosulfonylpiperazine-1-carboxylate
CID 22914649
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate;3-(1,4-diazepan-1-ylsulfonyl)-4-(3,5-dichlorophenoxy)benzonitrile;hydrochloride
CID 158770344
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate
CID 133285940
tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidine-1-carboxylate;ethane
CID 142944501
tert-butyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate
CID 2815818
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-(4-bromo-3-cyanophenyl)sulfonylpiperazine-1-carboxylate
CID 126574702

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-cyano-6-(3,5-dichloro-N-methylanilino)cyclohexa-2,4-dien-1-yl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-cyano-6-(3,5-dichloro-N-methylanilino)cyclohexa-2,4-dien-1-yl]sulfonylpiperazine-1-carboxylate (CID 67548914) is tert-butyl 4-[6-cyano-6-(3,5-dichloro-N-methylanilino)cyclohexa-2,4-dien-1-yl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-cyano-6-(3,5-dichloro-N-methylanilino)cyclohexa-2,4-dien-1-yl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-cyano-6-(3,5-dichloro-N-methylanilino)cyclohexa-2,4-dien-1-yl]sulfonylpiperazine-1-carboxylate is CN(c1cc(Cl)cc(Cl)c1)C1(C#N)C=CC=CC1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[6-cyano-6-(3,5-dichloro-N-methylanilino)cyclohexa-2,4-dien-1-yl]sulfonylpiperazine-1-carboxylate?
The InChIKey is YGPLEUSFCPCGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N4O4S/c1-22(2,3)33-21(30)28-9-11-29(12-10-28)34(31,32)20-7-5-6-8-23(20,16-26)27(4)19-14-17(24)13-18(25)15-19/h5-8,13-15,20H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[6-cyano-6-(3,5-dichloro-N-methylanilino)cyclohexa-2,4-dien-1-yl]sulfonylpiperazine-1-carboxylate?
tert-butyl 4-[6-cyano-6-(3,5-dichloro-N-methylanilino)cyclohexa-2,4-dien-1-yl]sulfonylpiperazine-1-carboxylate has a molecular weight of 527.47 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-cyano-6-(3,5-dichloro-N-methylanilino)cyclohexa-2,4-dien-1-yl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 67548914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).