3-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid

C34H29Cl2N3O5S — CID 118324050

IUPAC3-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCC(Nc3cc(=O)[nH]c4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C34H29Cl2N3O5S/c35-25-9-4-21(5-10-25)33(22-6-11-26(36)12-7-22)23-8-13-30-29(19-23)31(20-32(40)38-30)37-27-14-16-39(17-15-27)45(43,44)28-3-1-2-24(18-28)34(41)42/h1-13,18-20,27,33H,14-17H2,(H,41,42)(H2,37,38,40)
InChIKeyBLQKSIDZHAARFP-UHFFFAOYSA-N
MW662.60 g/mol
LogP6.98
Rot. Bonds8

About 3-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid

3-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 118324050) has the molecular formula C34H29Cl2N3O5S and a molecular weight of 662.60 g/mol. Its IUPAC name is 3-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid
PubChem CID118324050
Molecular FormulaC34H29Cl2N3O5S
Molecular Weight662.60 g/mol
Exact Mass661.12
IUPAC Name3-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCC(Nc3cc(=O)[nH]c4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C34H29Cl2N3O5S/c35-25-9-4-21(5-10-25)33(22-6-11-26(36)12-7-22)23-8-13-30-29(19-23)31(20-32(40)38-30)37-27-14-16-39(17-15-27)45(43,44)28-3-1-2-24(18-28)34(41)42/h1-13,18-20,27,33H,14-17H2,(H,41,42)(H2,37,38,40)
InChIKeyBLQKSIDZHAARFP-UHFFFAOYSA-N
XLogP6.98
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.60
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid (CID 118324050) is 3-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid is O=C(O)c1cccc(S(=O)(=O)N2CCC(Nc3cc(=O)[nH]c4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1.
What is the InChIKey of 3-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is BLQKSIDZHAARFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29Cl2N3O5S/c35-25-9-4-21(5-10-25)33(22-6-11-26(36)12-7-22)23-8-13-30-29(19-23)31(20-32(40)38-30)37-27-14-16-39(17-15-27)45(43,44)28-3-1-2-24(18-28)34(41)42/h1-13,18-20,27,33H,14-17H2,(H,41,42)(H2,37,38,40).
What are the key properties of 3-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid?
3-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 662.60 g/mol, XLogP of 6.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 118324050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).