N-[4-[4-(2-fluoro-3-methoxybenzoyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide

C29H24F4N4O5S — CID 59635054

IUPACN-[4-[4-(2-fluoro-3-methoxybenzoyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide
SMILESCOc1cccc(C(=O)N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)c(C(F)(F)F)c3)CC2)c1F
InChIInChI=1S/C29H24F4N4O5S/c1-42-23-8-3-7-20(25(23)30)28(39)37-15-13-36(14-16-37)27(38)19-10-11-22(21(17-19)29(31,32)33)35-43(40,41)24-9-2-5-18-6-4-12-34-26(18)24/h2-12,17,35H,13-16H2,1H3
InChIKeyGGMOMKFXXHEOQT-UHFFFAOYSA-N
MW616.59 g/mol
LogP4.80
Rot. Bonds6

About N-[4-[4-(2-fluoro-3-methoxybenzoyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide

N-[4-[4-(2-fluoro-3-methoxybenzoyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide (PubChem CID 59635054) has the molecular formula C29H24F4N4O5S and a molecular weight of 616.59 g/mol. Its IUPAC name is N-[4-[4-(2-fluoro-3-methoxybenzoyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(2-fluoro-3-methoxybenzoyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide
PubChem CID59635054
Molecular FormulaC29H24F4N4O5S
Molecular Weight616.59 g/mol
Exact Mass616.14
IUPAC NameN-[4-[4-(2-fluoro-3-methoxybenzoyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide
SMILESCOc1cccc(C(=O)N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)c(C(F)(F)F)c3)CC2)c1F
InChIInChI=1S/C29H24F4N4O5S/c1-42-23-8-3-7-20(25(23)30)28(39)37-15-13-36(14-16-37)27(38)19-10-11-22(21(17-19)29(31,32)33)35-43(40,41)24-9-2-5-18-6-4-12-34-26(18)24/h2-12,17,35H,13-16H2,1H3
InChIKeyGGMOMKFXXHEOQT-UHFFFAOYSA-N
XLogP4.80
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.59
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-fluoro-3-methoxybenzoyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-(2-fluoro-3-methoxybenzoyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide (CID 59635054) is N-[4-[4-(2-fluoro-3-methoxybenzoyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-(2-fluoro-3-methoxybenzoyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-(2-fluoro-3-methoxybenzoyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide is COc1cccc(C(=O)N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)c(C(F)(F)F)c3)CC2)c1F.
What is the InChIKey of N-[4-[4-(2-fluoro-3-methoxybenzoyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide?
The InChIKey is GGMOMKFXXHEOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N4O5S/c1-42-23-8-3-7-20(25(23)30)28(39)37-15-13-36(14-16-37)27(38)19-10-11-22(21(17-19)29(31,32)33)35-43(40,41)24-9-2-5-18-6-4-12-34-26(18)24/h2-12,17,35H,13-16H2,1H3.
What are the key properties of N-[4-[4-(2-fluoro-3-methoxybenzoyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide?
N-[4-[4-(2-fluoro-3-methoxybenzoyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide has a molecular weight of 616.59 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-fluoro-3-methoxybenzoyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59635054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).