N-[4-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide

C29H27FN4O4S — CID 59634993

IUPACN-[4-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(Cc1ccc(F)cc1)N1CCCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C29H27FN4O4S/c30-24-11-7-21(8-12-24)20-27(35)33-16-3-17-34(19-18-33)29(36)23-9-13-25(14-10-23)32-39(37,38)26-6-1-4-22-5-2-15-31-28(22)26/h1-2,4-15,32H,3,16-20H2
InChIKeyIGTNTFQCRKUHGE-UHFFFAOYSA-N
MW546.62 g/mol
LogP4.09
Rot. Bonds6

About N-[4-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 59634993) has the molecular formula C29H27FN4O4S and a molecular weight of 546.62 g/mol. Its IUPAC name is N-[4-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID59634993
Molecular FormulaC29H27FN4O4S
Molecular Weight546.62 g/mol
Exact Mass546.17
IUPAC NameN-[4-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(Cc1ccc(F)cc1)N1CCCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C29H27FN4O4S/c30-24-11-7-21(8-12-24)20-27(35)33-16-3-17-34(19-18-33)29(36)23-9-13-25(14-10-23)32-39(37,38)26-6-1-4-22-5-2-15-31-28(22)26/h1-2,4-15,32H,3,16-20H2
InChIKeyIGTNTFQCRKUHGE-UHFFFAOYSA-N
XLogP4.09
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide with MolForge

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Related Compounds

N-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634872
N-[4-[4-(2-fluoro-3-iodobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 163609644
N-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635207
N-[4-[4-(2-ethylphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635273
N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634934
N-[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide
CID 123344778
N-[4-(cyclopentylmethyl)phenyl]-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide
CID 129042731
[5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl] 2,2,2-trifluoroacetate
CID 123644667
bis(N-[4-(piperazin-4-ium-1-carbonyl)phenyl]quinoline-8-sulfonamide);sulfate;trihydrate
CID 169133059
N-[4-[4-[[4-(dimethylamino)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635159
N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90418920
N-[4-[4-[2-(2,3,6-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 70980507

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 59634993) is N-[4-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide is O=C(Cc1ccc(F)cc1)N1CCCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1.
What is the InChIKey of N-[4-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is IGTNTFQCRKUHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O4S/c30-24-11-7-21(8-12-24)20-27(35)33-16-3-17-34(19-18-33)29(36)23-9-13-25(14-10-23)32-39(37,38)26-6-1-4-22-5-2-15-31-28(22)26/h1-2,4-15,32H,3,16-20H2.
What are the key properties of N-[4-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 546.62 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59634993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).