4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-[bis(4-chlorophenyl)methyl]-1H-quinolin-2-one

C33H29Cl2N3O3S — CID 118324141

IUPAC4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-[bis(4-chlorophenyl)methyl]-1H-quinolin-2-one
SMILESO=c1cc(NC2CCN(S(=O)(=O)c3ccccc3)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2[nH]1
InChIInChI=1S/C33H29Cl2N3O3S/c34-25-11-6-22(7-12-25)33(23-8-13-26(35)14-9-23)24-10-15-30-29(20-24)31(21-32(39)37-30)36-27-16-18-38(19-17-27)42(40,41)28-4-2-1-3-5-28/h1-15,20-21,27,33H,16-19H2,(H2,36,37,39)
InChIKeySPSDQCVVNWOHJA-UHFFFAOYSA-N
MW618.59 g/mol
LogP7.28
Rot. Bonds7

About 4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-[bis(4-chlorophenyl)methyl]-1H-quinolin-2-one

4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-[bis(4-chlorophenyl)methyl]-1H-quinolin-2-one (PubChem CID 118324141) has the molecular formula C33H29Cl2N3O3S and a molecular weight of 618.59 g/mol. Its IUPAC name is 4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-[bis(4-chlorophenyl)methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-[bis(4-chlorophenyl)methyl]-1H-quinolin-2-one
PubChem CID118324141
Molecular FormulaC33H29Cl2N3O3S
Molecular Weight618.59 g/mol
Exact Mass617.13
IUPAC Name4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-[bis(4-chlorophenyl)methyl]-1H-quinolin-2-one
SMILESO=c1cc(NC2CCN(S(=O)(=O)c3ccccc3)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2[nH]1
InChIInChI=1S/C33H29Cl2N3O3S/c34-25-11-6-22(7-12-25)33(23-8-13-26(35)14-9-23)24-10-15-30-29(20-24)31(21-32(39)37-30)36-27-16-18-38(19-17-27)42(40,41)28-4-2-1-3-5-28/h1-15,20-21,27,33H,16-19H2,(H2,36,37,39)
InChIKeySPSDQCVVNWOHJA-UHFFFAOYSA-N
XLogP7.28
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.59
LogP ≤ 57.28
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 4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-[bis(4-chlorophenyl)methyl]-1H-quinolin-2-one?
The IUPAC name of 4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-[bis(4-chlorophenyl)methyl]-1H-quinolin-2-one (CID 118324141) is 4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-[bis(4-chlorophenyl)methyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-[bis(4-chlorophenyl)methyl]-1H-quinolin-2-one?
The canonical SMILES for 4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-[bis(4-chlorophenyl)methyl]-1H-quinolin-2-one is O=c1cc(NC2CCN(S(=O)(=O)c3ccccc3)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2[nH]1.
What is the InChIKey of 4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-[bis(4-chlorophenyl)methyl]-1H-quinolin-2-one?
The InChIKey is SPSDQCVVNWOHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29Cl2N3O3S/c34-25-11-6-22(7-12-25)33(23-8-13-26(35)14-9-23)24-10-15-30-29(20-24)31(21-32(39)37-30)36-27-16-18-38(19-17-27)42(40,41)28-4-2-1-3-5-28/h1-15,20-21,27,33H,16-19H2,(H2,36,37,39).
What are the key properties of 4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-[bis(4-chlorophenyl)methyl]-1H-quinolin-2-one?
4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-[bis(4-chlorophenyl)methyl]-1H-quinolin-2-one has a molecular weight of 618.59 g/mol, XLogP of 7.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-[bis(4-chlorophenyl)methyl]-1H-quinolin-2-one is sourced from PubChem (CID 118324141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).