N-[3-[2-[2-(benzenesulfonyl)piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine

C29H29F3N4O3S — CID 69206492

IUPACN-[3-[2-[2-(benzenesulfonyl)piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
SMILESCc1cc(Nc2cc(OCCN3CCNCC3S(=O)(=O)c3ccccc3)cc(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C29H29F3N4O3S/c1-20-15-27(25-9-5-6-10-26(25)34-20)35-22-16-21(29(30,31)32)17-23(18-22)39-14-13-36-12-11-33-19-28(36)40(37,38)24-7-3-2-4-8-24/h2-10,15-18,28,33H,11-14,19H2,1H3,(H,34,35)
InChIKeyXMWZSDYSFFNKLR-UHFFFAOYSA-N
MW570.64 g/mol
LogP5.39
Rot. Bonds8

About N-[3-[2-[2-(benzenesulfonyl)piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine

N-[3-[2-[2-(benzenesulfonyl)piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine (PubChem CID 69206492) has the molecular formula C29H29F3N4O3S and a molecular weight of 570.64 g/mol. Its IUPAC name is N-[3-[2-[2-(benzenesulfonyl)piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine.

Molecular Properties

Compound NameN-[3-[2-[2-(benzenesulfonyl)piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
PubChem CID69206492
Molecular FormulaC29H29F3N4O3S
Molecular Weight570.64 g/mol
Exact Mass570.19
IUPAC NameN-[3-[2-[2-(benzenesulfonyl)piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
SMILESCc1cc(Nc2cc(OCCN3CCNCC3S(=O)(=O)c3ccccc3)cc(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C29H29F3N4O3S/c1-20-15-27(25-9-5-6-10-26(25)34-20)35-22-16-21(29(30,31)32)17-23(18-22)39-14-13-36-12-11-33-19-28(36)40(37,38)24-7-3-2-4-8-24/h2-10,15-18,28,33H,11-14,19H2,1H3,(H,34,35)
InChIKeyXMWZSDYSFFNKLR-UHFFFAOYSA-N
XLogP5.39
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

CID 10075826
CID 10075826
CID 10097679
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CID 10098180
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CID 10174541
CID 10174541
CID 10256087
CID 10256087
CID 10392287
CID 10392287
CID 58958115
CID 58958115
CID 59644155
CID 59644155
CID 59644159
CID 59644159
CID 59644166
CID 59644166
CID 59644169
CID 59644169
CID 59644174
CID 59644174

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-(benzenesulfonyl)piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
The IUPAC name of N-[3-[2-[2-(benzenesulfonyl)piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine (CID 69206492) is N-[3-[2-[2-(benzenesulfonyl)piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine.
What is the SMILES notation for N-[3-[2-[2-(benzenesulfonyl)piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
The canonical SMILES for N-[3-[2-[2-(benzenesulfonyl)piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine is Cc1cc(Nc2cc(OCCN3CCNCC3S(=O)(=O)c3ccccc3)cc(C(F)(F)F)c2)c2ccccc2n1.
What is the InChIKey of N-[3-[2-[2-(benzenesulfonyl)piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
The InChIKey is XMWZSDYSFFNKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O3S/c1-20-15-27(25-9-5-6-10-26(25)34-20)35-22-16-21(29(30,31)32)17-23(18-22)39-14-13-36-12-11-33-19-28(36)40(37,38)24-7-3-2-4-8-24/h2-10,15-18,28,33H,11-14,19H2,1H3,(H,34,35).
What are the key properties of N-[3-[2-[2-(benzenesulfonyl)piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine?
N-[3-[2-[2-(benzenesulfonyl)piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine has a molecular weight of 570.64 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-(benzenesulfonyl)piperazin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine is sourced from PubChem (CID 69206492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).