5-[[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-sulfinoamino]methyl]quinoline

C26H23Cl2N3O2S — CID 21097950

IUPAC5-[[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-sulfinoamino]methyl]quinoline
SMILESO=S(O)N(Cc1cccc2ncccc12)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H23Cl2N3O2S/c27-21-10-6-18(7-11-21)26(19-8-12-22(28)13-9-19)30-16-23(17-30)31(34(32)33)15-20-3-1-5-25-24(20)4-2-14-29-25/h1-14,23,26H,15-17H2,(H,32,33)
InChIKeyXXQBBOPICYYGIQ-UHFFFAOYSA-N
MW512.46 g/mol
LogP5.95
Rot. Bonds7

About 5-[[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-sulfinoamino]methyl]quinoline

5-[[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-sulfinoamino]methyl]quinoline (PubChem CID 21097950) has the molecular formula C26H23Cl2N3O2S and a molecular weight of 512.46 g/mol. Its IUPAC name is 5-[[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-sulfinoamino]methyl]quinoline.

Molecular Properties

Compound Name5-[[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-sulfinoamino]methyl]quinoline
PubChem CID21097950
Molecular FormulaC26H23Cl2N3O2S
Molecular Weight512.46 g/mol
Exact Mass511.09
IUPAC Name5-[[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-sulfinoamino]methyl]quinoline
SMILESO=S(O)N(Cc1cccc2ncccc12)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H23Cl2N3O2S/c27-21-10-6-18(7-11-21)26(19-8-12-22(28)13-9-19)30-16-23(17-30)31(34(32)33)15-20-3-1-5-25-24(20)4-2-14-29-25/h1-14,23,26H,15-17H2,(H,32,33)
InChIKeyXXQBBOPICYYGIQ-UHFFFAOYSA-N
XLogP5.95
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.46
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-sulfinoamino]methyl]quinoline?
The IUPAC name of 5-[[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-sulfinoamino]methyl]quinoline (CID 21097950) is 5-[[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-sulfinoamino]methyl]quinoline.
What is the SMILES notation for 5-[[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-sulfinoamino]methyl]quinoline?
The canonical SMILES for 5-[[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-sulfinoamino]methyl]quinoline is O=S(O)N(Cc1cccc2ncccc12)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of 5-[[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-sulfinoamino]methyl]quinoline?
The InChIKey is XXQBBOPICYYGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O2S/c27-21-10-6-18(7-11-21)26(19-8-12-22(28)13-9-19)30-16-23(17-30)31(34(32)33)15-20-3-1-5-25-24(20)4-2-14-29-25/h1-14,23,26H,15-17H2,(H,32,33).
What are the key properties of 5-[[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-sulfinoamino]methyl]quinoline?
5-[[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-sulfinoamino]methyl]quinoline has a molecular weight of 512.46 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-sulfinoamino]methyl]quinoline is sourced from PubChem (CID 21097950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).