methyl 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-3-carboxylate

C32H28Cl2N4O4S2 — CID 140804118

IUPACmethyl 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1S(=O)(=O)N1CCC(Nc2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C32H28Cl2N4O4S2/c1-42-31(39)26-14-17-43-32(26)44(40,41)38-15-12-25(13-16-38)36-29-19-35-37-28-11-6-22(18-27(28)29)30(20-2-7-23(33)8-3-20)21-4-9-24(34)10-5-21/h2-11,14,17-19,25,30H,12-13,15-16H2,1H3,(H,36,37)
InChIKeyZAMIUTAXEQSYKM-UHFFFAOYSA-N
MW667.64 g/mol
LogP7.23
Rot. Bonds8

About methyl 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-3-carboxylate

methyl 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-3-carboxylate (PubChem CID 140804118) has the molecular formula C32H28Cl2N4O4S2 and a molecular weight of 667.64 g/mol. Its IUPAC name is methyl 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-3-carboxylate
PubChem CID140804118
Molecular FormulaC32H28Cl2N4O4S2
Molecular Weight667.64 g/mol
Exact Mass666.09
IUPAC Namemethyl 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1S(=O)(=O)N1CCC(Nc2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C32H28Cl2N4O4S2/c1-42-31(39)26-14-17-43-32(26)44(40,41)38-15-12-25(13-16-38)36-29-19-35-37-28-11-6-22(18-27(28)29)30(20-2-7-23(33)8-3-20)21-4-9-24(34)10-5-21/h2-11,14,17-19,25,30H,12-13,15-16H2,1H3,(H,36,37)
InChIKeyZAMIUTAXEQSYKM-UHFFFAOYSA-N
XLogP7.23
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.64
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-3-carboxylate (CID 140804118) is methyl 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-3-carboxylate is COC(=O)c1ccsc1S(=O)(=O)N1CCC(Nc2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of methyl 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-3-carboxylate?
The InChIKey is ZAMIUTAXEQSYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2N4O4S2/c1-42-31(39)26-14-17-43-32(26)44(40,41)38-15-12-25(13-16-38)36-29-19-35-37-28-11-6-22(18-27(28)29)30(20-2-7-23(33)8-3-20)21-4-9-24(34)10-5-21/h2-11,14,17-19,25,30H,12-13,15-16H2,1H3,(H,36,37).
What are the key properties of methyl 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-3-carboxylate?
methyl 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-3-carboxylate has a molecular weight of 667.64 g/mol, XLogP of 7.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-3-carboxylate is sourced from PubChem (CID 140804118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).