methyl 5-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate

C32H28Cl2N4O4S2 — CID 121471725

IUPACmethyl 5-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(Nc3cnnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)s1
InChIInChI=1S/C32H28Cl2N4O4S2/c1-42-32(39)29-12-13-30(43-29)44(40,41)38-16-14-25(15-17-38)36-28-19-35-37-27-11-6-22(18-26(27)28)31(20-2-7-23(33)8-3-20)21-4-9-24(34)10-5-21/h2-13,18-19,25,31H,14-17H2,1H3,(H,36,37)
InChIKeyVCQUIGMNOOPLRE-UHFFFAOYSA-N
MW667.64 g/mol
LogP7.23
Rot. Bonds8

About methyl 5-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate

methyl 5-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 121471725) has the molecular formula C32H28Cl2N4O4S2 and a molecular weight of 667.64 g/mol. Its IUPAC name is methyl 5-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate
PubChem CID121471725
Molecular FormulaC32H28Cl2N4O4S2
Molecular Weight667.64 g/mol
Exact Mass666.09
IUPAC Namemethyl 5-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(Nc3cnnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)s1
InChIInChI=1S/C32H28Cl2N4O4S2/c1-42-32(39)29-12-13-30(43-29)44(40,41)38-16-14-25(15-17-38)36-28-19-35-37-27-11-6-22(18-26(27)28)31(20-2-7-23(33)8-3-20)21-4-9-24(34)10-5-21/h2-13,18-19,25,31H,14-17H2,1H3,(H,36,37)
InChIKeyVCQUIGMNOOPLRE-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 5-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 5-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate (CID 121471725) is methyl 5-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate is COC(=O)c1ccc(S(=O)(=O)N2CCC(Nc3cnnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)s1.
What is the InChIKey of methyl 5-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate?
The InChIKey is VCQUIGMNOOPLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2N4O4S2/c1-42-32(39)29-12-13-30(43-29)44(40,41)38-16-14-25(15-17-38)36-28-19-35-37-27-11-6-22(18-26(27)28)31(20-2-7-23(33)8-3-20)21-4-9-24(34)10-5-21/h2-13,18-19,25,31H,14-17H2,1H3,(H,36,37).
What are the key properties of methyl 5-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate?
methyl 5-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-2-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 5-[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 121471725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).