N-(2-methoxy-2-methylpropyl)-N-methyl-3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]benzenesulfonamide

C29H29F3N2O4S — CID 68878103

IUPACN-(2-methoxy-2-methylpropyl)-N-methyl-3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]benzenesulfonamide
SMILESCOC(C)(C)CN(C)S(=O)(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C29H29F3N2O4S/c1-19-17-33-27-24(13-8-14-25(27)29(30,31)32)26(19)20-9-6-10-21(15-20)38-22-11-7-12-23(16-22)39(35,36)34(4)18-28(2,3)37-5/h6-17H,18H2,1-5H3
InChIKeyIBORPXQXVHIBGU-UHFFFAOYSA-N
MW558.62 g/mol
LogP7.07
Rot. Bonds8

About N-(2-methoxy-2-methylpropyl)-N-methyl-3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]benzenesulfonamide

N-(2-methoxy-2-methylpropyl)-N-methyl-3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]benzenesulfonamide (PubChem CID 68878103) has the molecular formula C29H29F3N2O4S and a molecular weight of 558.62 g/mol. Its IUPAC name is N-(2-methoxy-2-methylpropyl)-N-methyl-3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methoxy-2-methylpropyl)-N-methyl-3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]benzenesulfonamide
PubChem CID68878103
Molecular FormulaC29H29F3N2O4S
Molecular Weight558.62 g/mol
Exact Mass558.18
IUPAC NameN-(2-methoxy-2-methylpropyl)-N-methyl-3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]benzenesulfonamide
SMILESCOC(C)(C)CN(C)S(=O)(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C29H29F3N2O4S/c1-19-17-33-27-24(13-8-14-25(27)29(30,31)32)26(19)20-9-6-10-21(15-20)38-22-11-7-12-23(16-22)39(35,36)34(4)18-28(2,3)37-5/h6-17H,18H2,1-5H3
InChIKeyIBORPXQXVHIBGU-UHFFFAOYSA-N
XLogP7.07
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.62
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-2-methylpropyl)-N-methyl-3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]benzenesulfonamide?
The IUPAC name of N-(2-methoxy-2-methylpropyl)-N-methyl-3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]benzenesulfonamide (CID 68878103) is N-(2-methoxy-2-methylpropyl)-N-methyl-3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]benzenesulfonamide.
What is the SMILES notation for N-(2-methoxy-2-methylpropyl)-N-methyl-3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]benzenesulfonamide?
The canonical SMILES for N-(2-methoxy-2-methylpropyl)-N-methyl-3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]benzenesulfonamide is COC(C)(C)CN(C)S(=O)(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of N-(2-methoxy-2-methylpropyl)-N-methyl-3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]benzenesulfonamide?
The InChIKey is IBORPXQXVHIBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O4S/c1-19-17-33-27-24(13-8-14-25(27)29(30,31)32)26(19)20-9-6-10-21(15-20)38-22-11-7-12-23(16-22)39(35,36)34(4)18-28(2,3)37-5/h6-17H,18H2,1-5H3.
What are the key properties of N-(2-methoxy-2-methylpropyl)-N-methyl-3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]benzenesulfonamide?
N-(2-methoxy-2-methylpropyl)-N-methyl-3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]benzenesulfonamide has a molecular weight of 558.62 g/mol, XLogP of 7.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-2-methylpropyl)-N-methyl-3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]benzenesulfonamide is sourced from PubChem (CID 68878103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).