N-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide

C27H29F3N4O4S — CID 134404556

IUPACN-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(C(F)(F)F)c1)N1CCN(CC2CCCCO2)CC1
InChIInChI=1S/C27H29F3N4O4S/c28-27(29,30)22-17-20(26(35)34-14-12-33(13-15-34)18-21-7-1-2-16-38-21)9-10-23(22)32-39(36,37)24-8-3-5-19-6-4-11-31-25(19)24/h3-6,8-11,17,21,32H,1-2,7,12-16,18H2
InChIKeyBBYOVPUPJUBZGU-UHFFFAOYSA-N
MW562.61 g/mol
LogP4.38
Rot. Bonds6

About N-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide

N-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide (PubChem CID 134404556) has the molecular formula C27H29F3N4O4S and a molecular weight of 562.61 g/mol. Its IUPAC name is N-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide
PubChem CID134404556
Molecular FormulaC27H29F3N4O4S
Molecular Weight562.61 g/mol
Exact Mass562.19
IUPAC NameN-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(C(F)(F)F)c1)N1CCN(CC2CCCCO2)CC1
InChIInChI=1S/C27H29F3N4O4S/c28-27(29,30)22-17-20(26(35)34-14-12-33(13-15-34)18-21-7-1-2-16-38-21)9-10-23(22)32-39(36,37)24-8-3-5-19-6-4-11-31-25(19)24/h3-6,8-11,17,21,32H,1-2,7,12-16,18H2
InChIKeyBBYOVPUPJUBZGU-UHFFFAOYSA-N
XLogP4.38
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.61
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide (CID 134404556) is N-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(C(F)(F)F)c1)N1CCN(CC2CCCCO2)CC1.
What is the InChIKey of N-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide?
The InChIKey is BBYOVPUPJUBZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O4S/c28-27(29,30)22-17-20(26(35)34-14-12-33(13-15-34)18-21-7-1-2-16-38-21)9-10-23(22)32-39(36,37)24-8-3-5-19-6-4-11-31-25(19)24/h3-6,8-11,17,21,32H,1-2,7,12-16,18H2.
What are the key properties of N-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide?
N-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide has a molecular weight of 562.61 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(oxan-2-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 134404556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).