ethyl N-[(8-methyl-2-propylsulfonylquinolin-3-yl)methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate

C26H29F3N2O4S — CID 118642706

IUPACethyl N-[(8-methyl-2-propylsulfonylquinolin-3-yl)methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCCCS(=O)(=O)c1nc2c(C)cccc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)C(=O)OCC
InChIInChI=1S/C26H29F3N2O4S/c1-5-10-36(33,34)24-21(14-20-9-7-8-18(4)23(20)30-24)16-31(25(32)35-6-2)15-19-11-17(3)12-22(13-19)26(27,28)29/h7-9,11-14H,5-6,10,15-16H2,1-4H3
InChIKeyLQUQZVYXAJBBSP-UHFFFAOYSA-N
MW522.59 g/mol
LogP6.21
Rot. Bonds8

About ethyl N-[(8-methyl-2-propylsulfonylquinolin-3-yl)methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate

ethyl N-[(8-methyl-2-propylsulfonylquinolin-3-yl)methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 118642706) has the molecular formula C26H29F3N2O4S and a molecular weight of 522.59 g/mol. Its IUPAC name is ethyl N-[(8-methyl-2-propylsulfonylquinolin-3-yl)methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(8-methyl-2-propylsulfonylquinolin-3-yl)methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID118642706
Molecular FormulaC26H29F3N2O4S
Molecular Weight522.59 g/mol
Exact Mass522.18
IUPAC Nameethyl N-[(8-methyl-2-propylsulfonylquinolin-3-yl)methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCCCS(=O)(=O)c1nc2c(C)cccc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)C(=O)OCC
InChIInChI=1S/C26H29F3N2O4S/c1-5-10-36(33,34)24-21(14-20-9-7-8-18(4)23(20)30-24)16-31(25(32)35-6-2)15-19-11-17(3)12-22(13-19)26(27,28)29/h7-9,11-14H,5-6,10,15-16H2,1-4H3
InChIKeyLQUQZVYXAJBBSP-UHFFFAOYSA-N
XLogP6.21
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(8-methyl-2-propylsulfonylquinolin-3-yl)methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of ethyl N-[(8-methyl-2-propylsulfonylquinolin-3-yl)methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate (CID 118642706) is ethyl N-[(8-methyl-2-propylsulfonylquinolin-3-yl)methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for ethyl N-[(8-methyl-2-propylsulfonylquinolin-3-yl)methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for ethyl N-[(8-methyl-2-propylsulfonylquinolin-3-yl)methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate is CCCS(=O)(=O)c1nc2c(C)cccc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)C(=O)OCC.
What is the InChIKey of ethyl N-[(8-methyl-2-propylsulfonylquinolin-3-yl)methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is LQUQZVYXAJBBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O4S/c1-5-10-36(33,34)24-21(14-20-9-7-8-18(4)23(20)30-24)16-31(25(32)35-6-2)15-19-11-17(3)12-22(13-19)26(27,28)29/h7-9,11-14H,5-6,10,15-16H2,1-4H3.
What are the key properties of ethyl N-[(8-methyl-2-propylsulfonylquinolin-3-yl)methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate?
ethyl N-[(8-methyl-2-propylsulfonylquinolin-3-yl)methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 522.59 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(8-methyl-2-propylsulfonylquinolin-3-yl)methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 118642706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).