2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylethanol

C28H28Cl2N4O3S — CID 118916075

IUPAC2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylethanol
SMILESO=S(=O)(CCO)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C28H28Cl2N4O3S/c29-22-6-1-19(2-7-22)27(20-3-8-23(30)9-4-20)21-5-10-26-25(17-21)28(32-18-31-26)33-24-11-13-34(14-12-24)38(36,37)16-15-35/h1-10,17-18,24,27,35H,11-16H2,(H,31,32,33)
InChIKeyADNNPVPDDDEXAN-UHFFFAOYSA-N
MW571.53 g/mol
LogP5.32
Rot. Bonds8

About 2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylethanol

2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylethanol (PubChem CID 118916075) has the molecular formula C28H28Cl2N4O3S and a molecular weight of 571.53 g/mol. Its IUPAC name is 2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylethanol.

Molecular Properties

Compound Name2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylethanol
PubChem CID118916075
Molecular FormulaC28H28Cl2N4O3S
Molecular Weight571.53 g/mol
Exact Mass570.13
IUPAC Name2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylethanol
SMILESO=S(=O)(CCO)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C28H28Cl2N4O3S/c29-22-6-1-19(2-7-22)27(20-3-8-23(30)9-4-20)21-5-10-26-25(17-21)28(32-18-31-26)33-24-11-13-34(14-12-24)38(36,37)16-15-35/h1-10,17-18,24,27,35H,11-16H2,(H,31,32,33)
InChIKeyADNNPVPDDDEXAN-UHFFFAOYSA-N
XLogP5.32
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.53
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylethanol?
The IUPAC name of 2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylethanol (CID 118916075) is 2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylethanol.
What is the SMILES notation for 2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylethanol?
The canonical SMILES for 2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylethanol is O=S(=O)(CCO)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of 2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylethanol?
The InChIKey is ADNNPVPDDDEXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4O3S/c29-22-6-1-19(2-7-22)27(20-3-8-23(30)9-4-20)21-5-10-26-25(17-21)28(32-18-31-26)33-24-11-13-34(14-12-24)38(36,37)16-15-35/h1-10,17-18,24,27,35H,11-16H2,(H,31,32,33).
What are the key properties of 2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylethanol?
2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylethanol has a molecular weight of 571.53 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylethanol is sourced from PubChem (CID 118916075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).