N-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide

C29H27F3N4O3S — CID 59634872

IUPACN-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C29H27F3N4O3S/c30-29(31,32)24-11-7-21(8-12-24)20-35-16-3-17-36(19-18-35)28(37)23-9-13-25(14-10-23)34-40(38,39)26-6-1-4-22-5-2-15-33-27(22)26/h1-2,4-15,34H,3,16-20H2
InChIKeyQHXNUSXPGKIRJE-UHFFFAOYSA-N
MW568.62 g/mol
LogP5.40
Rot. Bonds6

About N-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 59634872) has the molecular formula C29H27F3N4O3S and a molecular weight of 568.62 g/mol. Its IUPAC name is N-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID59634872
Molecular FormulaC29H27F3N4O3S
Molecular Weight568.62 g/mol
Exact Mass568.18
IUPAC NameN-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C29H27F3N4O3S/c30-29(31,32)24-11-7-21(8-12-24)20-35-16-3-17-36(19-18-35)28(37)23-9-13-25(14-10-23)34-40(38,39)26-6-1-4-22-5-2-15-33-27(22)26/h1-2,4-15,34H,3,16-20H2
InChIKeyQHXNUSXPGKIRJE-UHFFFAOYSA-N
XLogP5.40
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.62
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]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

Related Compounds

N-[2-fluoro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635310
N-[4-[4-[[4-(dimethylamino)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635159
N-[4-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634993
N-[4-[4-[(4-pentoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634878
N-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635207
N-[4-[4-[[4-(1-cyclopentylpropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 129042687
N-[4-(4-benzyl-1,4-diazepane-1-carbonyl)-2-fluorophenyl]quinoline-8-sulfonamide
CID 67504796
N-[4-[4-[(5-methyl-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 129043245
N-[4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635008
N-[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide
CID 123344778
[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 149221792
N-[4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634885

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 59634872) is N-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is QHXNUSXPGKIRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O3S/c30-29(31,32)24-11-7-21(8-12-24)20-35-16-3-17-36(19-18-35)28(37)23-9-13-25(14-10-23)34-40(38,39)26-6-1-4-22-5-2-15-33-27(22)26/h1-2,4-15,34H,3,16-20H2.
What are the key properties of N-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 568.62 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59634872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).