N-ethyl-N-[2-[methyl-[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]-4-phenylbenzenesulfonamide

C27H26F3N3O2S — CID 123961261

IUPACN-ethyl-N-[2-[methyl-[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]-4-phenylbenzenesulfonamide
SMILESCCN(CCN(C)c1ccnc2cc(C(F)(F)F)ccc12)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H26F3N3O2S/c1-3-33(36(34,35)23-12-9-21(10-13-23)20-7-5-4-6-8-20)18-17-32(2)26-15-16-31-25-19-22(27(28,29)30)11-14-24(25)26/h4-16,19H,3,17-18H2,1-2H3
InChIKeyJKTMCDNZFWQFQT-UHFFFAOYSA-N
MW513.59 g/mol
LogP6.07
Rot. Bonds8

About N-ethyl-N-[2-[methyl-[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]-4-phenylbenzenesulfonamide

N-ethyl-N-[2-[methyl-[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]-4-phenylbenzenesulfonamide (PubChem CID 123961261) has the molecular formula C27H26F3N3O2S and a molecular weight of 513.59 g/mol. Its IUPAC name is N-ethyl-N-[2-[methyl-[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]-4-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[methyl-[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]-4-phenylbenzenesulfonamide
PubChem CID123961261
Molecular FormulaC27H26F3N3O2S
Molecular Weight513.59 g/mol
Exact Mass513.17
IUPAC NameN-ethyl-N-[2-[methyl-[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]-4-phenylbenzenesulfonamide
SMILESCCN(CCN(C)c1ccnc2cc(C(F)(F)F)ccc12)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H26F3N3O2S/c1-3-33(36(34,35)23-12-9-21(10-13-23)20-7-5-4-6-8-20)18-17-32(2)26-15-16-31-25-19-22(27(28,29)30)11-14-24(25)26/h4-16,19H,3,17-18H2,1-2H3
InChIKeyJKTMCDNZFWQFQT-UHFFFAOYSA-N
XLogP6.07
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[methyl-[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]methanesulfonamide
CID 133401846
N-methyl-N-(2-methylsulfanylethyl)-7-(trifluoromethyl)quinolin-4-amine
CID 133412324
N,N'-dimethyl-N'-propan-2-yl-N-[7-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine
CID 177479384
N,N'-dimethyl-N-propyl-N'-[7-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine
CID 177412301
N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-7-(trifluoromethyl)quinolin-4-amine
CID 133413138
2-[ethyl-[7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
CID 152740170
N-methyl-N-(pyrazin-2-ylmethyl)-7-(trifluoromethyl)quinolin-4-amine
CID 133433816
3-[ethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 61007490
N,N-diethyl-3-(trifluoromethyl)benzenesulfonamide
CID 5088839
N-methyl-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)quinolin-4-amine
CID 133401090
N-ethyl-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 5003248
N,4-dimethyl-N-[4-methyl-3-phenyl-6-(trifluoromethyl)quinolin-2-yl]benzenesulfonamide
CID 166443859

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[methyl-[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]-4-phenylbenzenesulfonamide?
The IUPAC name of N-ethyl-N-[2-[methyl-[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]-4-phenylbenzenesulfonamide (CID 123961261) is N-ethyl-N-[2-[methyl-[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]-4-phenylbenzenesulfonamide.
What is the SMILES notation for N-ethyl-N-[2-[methyl-[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]-4-phenylbenzenesulfonamide?
The canonical SMILES for N-ethyl-N-[2-[methyl-[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]-4-phenylbenzenesulfonamide is CCN(CCN(C)c1ccnc2cc(C(F)(F)F)ccc12)S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-ethyl-N-[2-[methyl-[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]-4-phenylbenzenesulfonamide?
The InChIKey is JKTMCDNZFWQFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O2S/c1-3-33(36(34,35)23-12-9-21(10-13-23)20-7-5-4-6-8-20)18-17-32(2)26-15-16-31-25-19-22(27(28,29)30)11-14-24(25)26/h4-16,19H,3,17-18H2,1-2H3.
What are the key properties of N-ethyl-N-[2-[methyl-[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]-4-phenylbenzenesulfonamide?
N-ethyl-N-[2-[methyl-[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]-4-phenylbenzenesulfonamide has a molecular weight of 513.59 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[methyl-[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]-4-phenylbenzenesulfonamide is sourced from PubChem (CID 123961261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).