N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-N-(4-methylsulfonylphenyl)benzamide

C34H29N3O3S — CID 10128917

IUPACN-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-N-(4-methylsulfonylphenyl)benzamide
SMILESCC(C)(C#N)c1cc(-c2cccc(CN(C(=O)c3ccccc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C34H29N3O3S/c1-34(2,23-35)28-20-27-13-8-18-36-32(27)31(21-28)26-12-7-9-24(19-26)22-37(33(38)25-10-5-4-6-11-25)29-14-16-30(17-15-29)41(3,39)40/h4-21H,22H2,1-3H3
InChIKeyUZMVNVNNMNSBTP-UHFFFAOYSA-N
MW559.69 g/mol
LogP6.95
Rot. Bonds7

About N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-N-(4-methylsulfonylphenyl)benzamide

N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-N-(4-methylsulfonylphenyl)benzamide (PubChem CID 10128917) has the molecular formula C34H29N3O3S and a molecular weight of 559.69 g/mol. Its IUPAC name is N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-N-(4-methylsulfonylphenyl)benzamide.

Molecular Properties

Compound NameN-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-N-(4-methylsulfonylphenyl)benzamide
PubChem CID10128917
Molecular FormulaC34H29N3O3S
Molecular Weight559.69 g/mol
Exact Mass559.19
IUPAC NameN-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-N-(4-methylsulfonylphenyl)benzamide
SMILESCC(C)(C#N)c1cc(-c2cccc(CN(C(=O)c3ccccc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C34H29N3O3S/c1-34(2,23-35)28-20-27-13-8-18-36-32(27)31(21-28)26-12-7-9-24(19-26)22-37(33(38)25-10-5-4-6-11-25)29-14-16-30(17-15-29)41(3,39)40/h4-21H,22H2,1-3H3
InChIKeyUZMVNVNNMNSBTP-UHFFFAOYSA-N
XLogP6.95
TPSA91.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.69
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-N-(4-methylsulfonylphenyl)benzamide?
The IUPAC name of N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-N-(4-methylsulfonylphenyl)benzamide (CID 10128917) is N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-N-(4-methylsulfonylphenyl)benzamide.
What is the SMILES notation for N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-N-(4-methylsulfonylphenyl)benzamide?
The canonical SMILES for N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-N-(4-methylsulfonylphenyl)benzamide is CC(C)(C#N)c1cc(-c2cccc(CN(C(=O)c3ccccc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.
What is the InChIKey of N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-N-(4-methylsulfonylphenyl)benzamide?
The InChIKey is UZMVNVNNMNSBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N3O3S/c1-34(2,23-35)28-20-27-13-8-18-36-32(27)31(21-28)26-12-7-9-24(19-26)22-37(33(38)25-10-5-4-6-11-25)29-14-16-30(17-15-29)41(3,39)40/h4-21H,22H2,1-3H3.
What are the key properties of N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-N-(4-methylsulfonylphenyl)benzamide?
N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-N-(4-methylsulfonylphenyl)benzamide has a molecular weight of 559.69 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-N-(4-methylsulfonylphenyl)benzamide is sourced from PubChem (CID 10128917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).