6-[bis(4-chlorophenyl)methyl]-4-[[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]amino]-1H-quinolin-2-one

C33H28Cl2FN3O3S — CID 118329982

IUPAC6-[bis(4-chlorophenyl)methyl]-4-[[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]amino]-1H-quinolin-2-one
SMILESO=c1cc(NC2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2[nH]1
InChIInChI=1S/C33H28Cl2FN3O3S/c34-24-9-4-21(5-10-24)33(22-6-11-25(35)12-7-22)23-8-13-30-29(18-23)31(20-32(40)38-30)37-27-14-16-39(17-15-27)43(41,42)28-3-1-2-26(36)19-28/h1-13,18-20,27,33H,14-17H2,(H2,37,38,40)
InChIKeyXYSBXQKVIGOOPR-UHFFFAOYSA-N
MW636.58 g/mol
LogP7.42
Rot. Bonds7

About 6-[bis(4-chlorophenyl)methyl]-4-[[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]amino]-1H-quinolin-2-one

6-[bis(4-chlorophenyl)methyl]-4-[[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]amino]-1H-quinolin-2-one (PubChem CID 118329982) has the molecular formula C33H28Cl2FN3O3S and a molecular weight of 636.58 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-4-[[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]amino]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-4-[[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]amino]-1H-quinolin-2-one
PubChem CID118329982
Molecular FormulaC33H28Cl2FN3O3S
Molecular Weight636.58 g/mol
Exact Mass635.12
IUPAC Name6-[bis(4-chlorophenyl)methyl]-4-[[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]amino]-1H-quinolin-2-one
SMILESO=c1cc(NC2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2[nH]1
InChIInChI=1S/C33H28Cl2FN3O3S/c34-24-9-4-21(5-10-24)33(22-6-11-25(35)12-7-22)23-8-13-30-29(18-23)31(20-32(40)38-30)37-27-14-16-39(17-15-27)43(41,42)28-3-1-2-26(36)19-28/h1-13,18-20,27,33H,14-17H2,(H2,37,38,40)
InChIKeyXYSBXQKVIGOOPR-UHFFFAOYSA-N
XLogP7.42
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.58
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-[bis(4-chlorophenyl)methyl]-4-[[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]amino]-1H-quinolin-2-one?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-4-[[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]amino]-1H-quinolin-2-one (CID 118329982) is 6-[bis(4-chlorophenyl)methyl]-4-[[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]amino]-1H-quinolin-2-one.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-4-[[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]amino]-1H-quinolin-2-one?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-4-[[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]amino]-1H-quinolin-2-one is O=c1cc(NC2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2[nH]1.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-4-[[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]amino]-1H-quinolin-2-one?
The InChIKey is XYSBXQKVIGOOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2FN3O3S/c34-24-9-4-21(5-10-24)33(22-6-11-25(35)12-7-22)23-8-13-30-29(18-23)31(20-32(40)38-30)37-27-14-16-39(17-15-27)43(41,42)28-3-1-2-26(36)19-28/h1-13,18-20,27,33H,14-17H2,(H2,37,38,40).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-4-[[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]amino]-1H-quinolin-2-one?
6-[bis(4-chlorophenyl)methyl]-4-[[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]amino]-1H-quinolin-2-one has a molecular weight of 636.58 g/mol, XLogP of 7.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-4-[[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]amino]-1H-quinolin-2-one is sourced from PubChem (CID 118329982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).