benzene;3-(methylamino)-N-[3-methyl-5-[4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]propane-1-sulfonamide

C27H40F3N3O2S — CID 143454491

IUPACbenzene;3-(methylamino)-N-[3-methyl-5-[4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]propane-1-sulfonamide
SMILESCNCCCS(=O)(=O)NCCC(C)CCC1CNc2ccc(C(F)(F)F)cc2C1C.c1ccccc1
InChIInChI=1S/C21H34F3N3O2S.C6H6/c1-15(9-11-27-30(28,29)12-4-10-25-3)5-6-17-14-26-20-8-7-18(21(22,23)24)13-19(20)16(17)2;1-2-4-6-5-3-1/h7-8,13,15-17,25-27H,4-6,9-12,14H2,1-3H3;1-6H
InChIKeyGCWGPPGCFLBPML-UHFFFAOYSA-N
MW527.70 g/mol
LogP5.87
Rot. Bonds11

About benzene;3-(methylamino)-N-[3-methyl-5-[4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]propane-1-sulfonamide

benzene;3-(methylamino)-N-[3-methyl-5-[4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]propane-1-sulfonamide (PubChem CID 143454491) has the molecular formula C27H40F3N3O2S and a molecular weight of 527.70 g/mol. Its IUPAC name is benzene;3-(methylamino)-N-[3-methyl-5-[4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]propane-1-sulfonamide.

Molecular Properties

Compound Namebenzene;3-(methylamino)-N-[3-methyl-5-[4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]propane-1-sulfonamide
PubChem CID143454491
Molecular FormulaC27H40F3N3O2S
Molecular Weight527.70 g/mol
Exact Mass527.28
IUPAC Namebenzene;3-(methylamino)-N-[3-methyl-5-[4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]propane-1-sulfonamide
SMILESCNCCCS(=O)(=O)NCCC(C)CCC1CNc2ccc(C(F)(F)F)cc2C1C.c1ccccc1
InChIInChI=1S/C21H34F3N3O2S.C6H6/c1-15(9-11-27-30(28,29)12-4-10-25-3)5-6-17-14-26-20-8-7-18(21(22,23)24)13-19(20)16(17)2;1-2-4-6-5-3-1/h7-8,13,15-17,25-27H,4-6,9-12,14H2,1-3H3;1-6H
InChIKeyGCWGPPGCFLBPML-UHFFFAOYSA-N
XLogP5.87
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.70
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzene;3-(methylamino)-N-[3-methyl-5-[4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]propane-1-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 benzene;3-(methylamino)-N-[3-methyl-5-[4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]propane-1-sulfonamide?
The IUPAC name of benzene;3-(methylamino)-N-[3-methyl-5-[4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]propane-1-sulfonamide (CID 143454491) is benzene;3-(methylamino)-N-[3-methyl-5-[4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]propane-1-sulfonamide.
What is the SMILES notation for benzene;3-(methylamino)-N-[3-methyl-5-[4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]propane-1-sulfonamide?
The canonical SMILES for benzene;3-(methylamino)-N-[3-methyl-5-[4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]propane-1-sulfonamide is CNCCCS(=O)(=O)NCCC(C)CCC1CNc2ccc(C(F)(F)F)cc2C1C.c1ccccc1.
What is the InChIKey of benzene;3-(methylamino)-N-[3-methyl-5-[4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]propane-1-sulfonamide?
The InChIKey is GCWGPPGCFLBPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F3N3O2S.C6H6/c1-15(9-11-27-30(28,29)12-4-10-25-3)5-6-17-14-26-20-8-7-18(21(22,23)24)13-19(20)16(17)2;1-2-4-6-5-3-1/h7-8,13,15-17,25-27H,4-6,9-12,14H2,1-3H3;1-6H.
What are the key properties of benzene;3-(methylamino)-N-[3-methyl-5-[4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]propane-1-sulfonamide?
benzene;3-(methylamino)-N-[3-methyl-5-[4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]propane-1-sulfonamide has a molecular weight of 527.70 g/mol, XLogP of 5.87, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3-(methylamino)-N-[3-methyl-5-[4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]propane-1-sulfonamide is sourced from PubChem (CID 143454491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).