N-tert-butyl-4-[3-[3,3-dimethyl-6-(2-methylsulfonylacetyl)-2,4-dihydro-1H-quinolin-2-yl]phenyl]benzamide

C31H36N2O4S — CID 163553534

IUPACN-tert-butyl-4-[3-[3,3-dimethyl-6-(2-methylsulfonylacetyl)-2,4-dihydro-1H-quinolin-2-yl]phenyl]benzamide
SMILESCC(C)(C)NC(=O)c1ccc(-c2cccc(C3Nc4ccc(C(=O)CS(C)(=O)=O)cc4CC3(C)C)c2)cc1
InChIInChI=1S/C31H36N2O4S/c1-30(2,3)33-29(35)21-12-10-20(11-13-21)22-8-7-9-24(16-22)28-31(4,5)18-25-17-23(14-15-26(25)32-28)27(34)19-38(6,36)37/h7-17,28,32H,18-19H2,1-6H3,(H,33,35)
InChIKeyFLCRPTIFFZOQSK-UHFFFAOYSA-N
MW532.71 g/mol
LogP5.84
Rot. Bonds6

About N-tert-butyl-4-[3-[3,3-dimethyl-6-(2-methylsulfonylacetyl)-2,4-dihydro-1H-quinolin-2-yl]phenyl]benzamide

N-tert-butyl-4-[3-[3,3-dimethyl-6-(2-methylsulfonylacetyl)-2,4-dihydro-1H-quinolin-2-yl]phenyl]benzamide (PubChem CID 163553534) has the molecular formula C31H36N2O4S and a molecular weight of 532.71 g/mol. Its IUPAC name is N-tert-butyl-4-[3-[3,3-dimethyl-6-(2-methylsulfonylacetyl)-2,4-dihydro-1H-quinolin-2-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-4-[3-[3,3-dimethyl-6-(2-methylsulfonylacetyl)-2,4-dihydro-1H-quinolin-2-yl]phenyl]benzamide
PubChem CID163553534
Molecular FormulaC31H36N2O4S
Molecular Weight532.71 g/mol
Exact Mass532.24
IUPAC NameN-tert-butyl-4-[3-[3,3-dimethyl-6-(2-methylsulfonylacetyl)-2,4-dihydro-1H-quinolin-2-yl]phenyl]benzamide
SMILESCC(C)(C)NC(=O)c1ccc(-c2cccc(C3Nc4ccc(C(=O)CS(C)(=O)=O)cc4CC3(C)C)c2)cc1
InChIInChI=1S/C31H36N2O4S/c1-30(2,3)33-29(35)21-12-10-20(11-13-21)22-8-7-9-24(16-22)28-31(4,5)18-25-17-23(14-15-26(25)32-28)27(34)19-38(6,36)37/h7-17,28,32H,18-19H2,1-6H3,(H,33,35)
InChIKeyFLCRPTIFFZOQSK-UHFFFAOYSA-N
XLogP5.84
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.71
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[3-[3,3-dimethyl-6-(2-methylsulfonylacetyl)-2,4-dihydro-1H-quinolin-2-yl]phenyl]benzamide?
The IUPAC name of N-tert-butyl-4-[3-[3,3-dimethyl-6-(2-methylsulfonylacetyl)-2,4-dihydro-1H-quinolin-2-yl]phenyl]benzamide (CID 163553534) is N-tert-butyl-4-[3-[3,3-dimethyl-6-(2-methylsulfonylacetyl)-2,4-dihydro-1H-quinolin-2-yl]phenyl]benzamide.
What is the SMILES notation for N-tert-butyl-4-[3-[3,3-dimethyl-6-(2-methylsulfonylacetyl)-2,4-dihydro-1H-quinolin-2-yl]phenyl]benzamide?
The canonical SMILES for N-tert-butyl-4-[3-[3,3-dimethyl-6-(2-methylsulfonylacetyl)-2,4-dihydro-1H-quinolin-2-yl]phenyl]benzamide is CC(C)(C)NC(=O)c1ccc(-c2cccc(C3Nc4ccc(C(=O)CS(C)(=O)=O)cc4CC3(C)C)c2)cc1.
What is the InChIKey of N-tert-butyl-4-[3-[3,3-dimethyl-6-(2-methylsulfonylacetyl)-2,4-dihydro-1H-quinolin-2-yl]phenyl]benzamide?
The InChIKey is FLCRPTIFFZOQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O4S/c1-30(2,3)33-29(35)21-12-10-20(11-13-21)22-8-7-9-24(16-22)28-31(4,5)18-25-17-23(14-15-26(25)32-28)27(34)19-38(6,36)37/h7-17,28,32H,18-19H2,1-6H3,(H,33,35).
What are the key properties of N-tert-butyl-4-[3-[3,3-dimethyl-6-(2-methylsulfonylacetyl)-2,4-dihydro-1H-quinolin-2-yl]phenyl]benzamide?
N-tert-butyl-4-[3-[3,3-dimethyl-6-(2-methylsulfonylacetyl)-2,4-dihydro-1H-quinolin-2-yl]phenyl]benzamide has a molecular weight of 532.71 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[3-[3,3-dimethyl-6-(2-methylsulfonylacetyl)-2,4-dihydro-1H-quinolin-2-yl]phenyl]benzamide is sourced from PubChem (CID 163553534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).