N-[4-[4-(3-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]-7-(trifluoromethyl)quinolin-4-amine

C27H24F4N4O4S2 — CID 21314901

IUPACN-[4-[4-(3-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]-7-(trifluoromethyl)quinolin-4-amine
SMILESCc1c(F)cccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Nc3ccnc4cc(C(F)(F)F)ccc34)cc2)CC1
InChIInChI=1S/C27H24F4N4O4S2/c1-18-23(28)3-2-4-26(18)41(38,39)35-15-13-34(14-16-35)40(36,37)21-8-6-20(7-9-21)33-24-11-12-32-25-17-19(27(29,30)31)5-10-22(24)25/h2-12,17H,13-16H2,1H3,(H,32,33)
InChIKeyOIPRVEWXKOHCRM-UHFFFAOYSA-N
MW608.64 g/mol
LogP5.14
Rot. Bonds6

About N-[4-[4-(3-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]-7-(trifluoromethyl)quinolin-4-amine

N-[4-[4-(3-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]-7-(trifluoromethyl)quinolin-4-amine (PubChem CID 21314901) has the molecular formula C27H24F4N4O4S2 and a molecular weight of 608.64 g/mol. Its IUPAC name is N-[4-[4-(3-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]-7-(trifluoromethyl)quinolin-4-amine.

Molecular Properties

Compound NameN-[4-[4-(3-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]-7-(trifluoromethyl)quinolin-4-amine
PubChem CID21314901
Molecular FormulaC27H24F4N4O4S2
Molecular Weight608.64 g/mol
Exact Mass608.12
IUPAC NameN-[4-[4-(3-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]-7-(trifluoromethyl)quinolin-4-amine
SMILESCc1c(F)cccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Nc3ccnc4cc(C(F)(F)F)ccc34)cc2)CC1
InChIInChI=1S/C27H24F4N4O4S2/c1-18-23(28)3-2-4-26(18)41(38,39)35-15-13-34(14-16-35)40(36,37)21-8-6-20(7-9-21)33-24-11-12-32-25-17-19(27(29,30)31)5-10-22(24)25/h2-12,17H,13-16H2,1H3,(H,32,33)
InChIKeyOIPRVEWXKOHCRM-UHFFFAOYSA-N
XLogP5.14
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.64
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]-7-(trifluoromethyl)quinolin-4-amine?
The IUPAC name of N-[4-[4-(3-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]-7-(trifluoromethyl)quinolin-4-amine (CID 21314901) is N-[4-[4-(3-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]-7-(trifluoromethyl)quinolin-4-amine.
What is the SMILES notation for N-[4-[4-(3-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]-7-(trifluoromethyl)quinolin-4-amine?
The canonical SMILES for N-[4-[4-(3-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]-7-(trifluoromethyl)quinolin-4-amine is Cc1c(F)cccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Nc3ccnc4cc(C(F)(F)F)ccc34)cc2)CC1.
What is the InChIKey of N-[4-[4-(3-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]-7-(trifluoromethyl)quinolin-4-amine?
The InChIKey is OIPRVEWXKOHCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N4O4S2/c1-18-23(28)3-2-4-26(18)41(38,39)35-15-13-34(14-16-35)40(36,37)21-8-6-20(7-9-21)33-24-11-12-32-25-17-19(27(29,30)31)5-10-22(24)25/h2-12,17H,13-16H2,1H3,(H,32,33).
What are the key properties of N-[4-[4-(3-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]-7-(trifluoromethyl)quinolin-4-amine?
N-[4-[4-(3-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]-7-(trifluoromethyl)quinolin-4-amine has a molecular weight of 608.64 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]-7-(trifluoromethyl)quinolin-4-amine is sourced from PubChem (CID 21314901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).